cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate

C116H137ClF4N12O17 — CID 165092709

IUPACcyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate
SMILESCOC(=O)C(CNc1ccc2ccncc2c1N)c1cc(F)c(C)cc1OC.COC(=O)C(Cn1c(C2CCCCC2)nc2c3c(ccc21)CCN(C(=O)OC)C3)c1cc(F)c(C)cc1OC.COC(=O)C(Cn1c(C2CCCCC2)nc2c3c(ccc21)CCNC3)c1cc(F)c(C)cc1OC.COC(=O)C(Cn1c(C2CCCCC2)nc2c3cnccc3ccc21)c1cc(F)c(C)cc1OC.COC(=O)Cl.O=CC1CCCCC1
InChIInChI=1S/C30H36FN3O5.C28H34FN3O3.C28H30FN3O3.C21H22FN3O3.C7H12O.C2H3ClO2/c1-18-14-26(37-2)21(15-24(18)31)23(29(35)38-3)17-34-25-11-10-19-12-13-33(30(36)39-4)16-22(19)27(25)32-28(34)20-8-6-5-7-9-20;2*1-17-13-25(34-2)20(14-23(17)29)22(28(33)35-3)16-32-24-10-9-18-11-12-30-15-21(18)26(24)31-27(32)19-7-5-4-6-8-19;1-12-8-19(27-2)14(9-17(12)22)16(21(26)28-3)11-25-18-5-4-13-6-7-24-10-15(13)20(18)23;8-6-7-4-2-1-3-5-7;1-5-2(3)4/h10-11,14-15,20,23H,5-9,12-13,16-17H2,1-4H3;9-10,13-14,19,22,30H,4-8,11-12,15-16H2,1-3H3;9-15,19,22H,4-8,16H2,1-3H3;4-10,16,25H,11,23H2,1-3H3;6-7H,1-5H2;1H3
InChIKeyWZDATIYJQQBEIH-UHFFFAOYSA-N
MW2082.88 g/mol
LogP23.21
Rot. Bonds25

About cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate

cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate (PubChem CID 165092709) has the molecular formula C116H137ClF4N12O17 and a molecular weight of 2082.88 g/mol. Its IUPAC name is cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate.

Molecular Properties

Compound Namecyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate
PubChem CID165092709
Molecular FormulaC116H137ClF4N12O17
Molecular Weight2082.88 g/mol
Exact Mass2080.98
IUPAC Namecyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate
SMILESCOC(=O)C(CNc1ccc2ccncc2c1N)c1cc(F)c(C)cc1OC.COC(=O)C(Cn1c(C2CCCCC2)nc2c3c(ccc21)CCN(C(=O)OC)C3)c1cc(F)c(C)cc1OC.COC(=O)C(Cn1c(C2CCCCC2)nc2c3c(ccc21)CCNC3)c1cc(F)c(C)cc1OC.COC(=O)C(Cn1c(C2CCCCC2)nc2c3cnccc3ccc21)c1cc(F)c(C)cc1OC.COC(=O)Cl.O=CC1CCCCC1
InChIInChI=1S/C30H36FN3O5.C28H34FN3O3.C28H30FN3O3.C21H22FN3O3.C7H12O.C2H3ClO2/c1-18-14-26(37-2)21(15-24(18)31)23(29(35)38-3)17-34-25-11-10-19-12-13-33(30(36)39-4)16-22(19)27(25)32-28(34)20-8-6-5-7-9-20;2*1-17-13-25(34-2)20(14-23(17)29)22(28(33)35-3)16-32-24-10-9-18-11-12-30-15-21(18)26(24)31-27(32)19-7-5-4-6-8-19;1-12-8-19(27-2)14(9-17(12)22)16(21(26)28-3)11-25-18-5-4-13-6-7-24-10-15(13)20(18)23;8-6-7-4-2-1-3-5-7;1-5-2(3)4/h10-11,14-15,20,23H,5-9,12-13,16-17H2,1-4H3;9-10,13-14,19,22,30H,4-8,11-12,15-16H2,1-3H3;9-15,19,22H,4-8,16H2,1-3H3;4-10,16,25H,11,23H2,1-3H3;6-7H,1-5H2;1H3
InChIKeyWZDATIYJQQBEIH-UHFFFAOYSA-N
XLogP23.21
TPSA344.35 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002082.88
LogP ≤ 523.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate with MolForge

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Related Compounds

Methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate
CID 155128628
6-fluoro-3-propan-2-yl-1,4-dihydroquinazolin-2-one;5-methoxy-2-propan-2-yl-1,4-dihydroisoquinolin-3-one;8-piperidin-1-yl-3-propan-2-yl-1,4-dihydroquinazolin-2-one;propan-2-yl 3,4-dihydro-2H-1,6-naphthyridine-1-carboxylate;propan-2-yl 6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;propan-2-yl 5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxylate;propan-2-yl 2,3-dihydropyrrolo[2,3-c]pyridine-1-carboxylate;propan-2-yl N-(2-piperidin-1-ylphenyl)carbamate;propan-2-yl N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]carbamate;propan-2-yl spiro[2H-indole-3,1'-cyclopropane]-1-carboxylate
CID 157405993
CID 160213172
CID 160213172
tetrakis(carbon dioxide);cyclohexanecarbaldehyde;2-cyclohexyl-3-[2-(5-fluoro-2-methoxyphenyl)propyl]imidazo[4,5-h]isoquinoline;2-cyclohexyl-3-[2-(5-fluoro-2-methoxyphenyl)propyl]-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinoline;7-N-[2-(5-fluoro-2-methoxyphenyl)propyl]isoquinoline-7,8-diamine;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxyphenyl)propyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate
CID 165011943
(2S)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid;(2R)-3-(2-cyclohexyl-8-methoxycarbonyl-7,9-dihydro-6H-imidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 165107668

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate?
The IUPAC name of cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate (CID 165092709) is cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate.
What is the SMILES notation for cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate?
The canonical SMILES for cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate is COC(=O)C(CNc1ccc2ccncc2c1N)c1cc(F)c(C)cc1OC.COC(=O)C(Cn1c(C2CCCCC2)nc2c3c(ccc21)CCN(C(=O)OC)C3)c1cc(F)c(C)cc1OC.COC(=O)C(Cn1c(C2CCCCC2)nc2c3c(ccc21)CCNC3)c1cc(F)c(C)cc1OC.COC(=O)C(Cn1c(C2CCCCC2)nc2c3cnccc3ccc21)c1cc(F)c(C)cc1OC.COC(=O)Cl.O=CC1CCCCC1.
What is the InChIKey of cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate?
The InChIKey is WZDATIYJQQBEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5.C28H34FN3O3.C28H30FN3O3.C21H22FN3O3.C7H12O.C2H3ClO2/c1-18-14-26(37-2)21(15-24(18)31)23(29(35)38-3)17-34-25-11-10-19-12-13-33(30(36)39-4)16-22(19)27(25)32-28(34)20-8-6-5-7-9-20;2*1-17-13-25(34-2)20(14-23(17)29)22(28(33)35-3)16-32-24-10-9-18-11-12-30-15-21(18)26(24)31-27(32)19-7-5-4-6-8-19;1-12-8-19(27-2)14(9-17(12)22)16(21(26)28-3)11-25-18-5-4-13-6-7-24-10-15(13)20(18)23;8-6-7-4-2-1-3-5-7;1-5-2(3)4/h10-11,14-15,20,23H,5-9,12-13,16-17H2,1-4H3;9-10,13-14,19,22,30H,4-8,11-12,15-16H2,1-3H3;9-15,19,22H,4-8,16H2,1-3H3;4-10,16,25H,11,23H2,1-3H3;6-7H,1-5H2;1H3.
What are the key properties of cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate?
cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate has a molecular weight of 2082.88 g/mol, XLogP of 23.21, 25 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbaldehyde;methyl 3-[(8-aminoisoquinolin-7-yl)amino]-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl carbonochloridate;methyl 2-cyclohexyl-3-[2-(5-fluoro-2-methoxy-4-methylphenyl)-3-methoxy-3-oxopropyl]-7,9-dihydro-6H-imidazo[4,5-h]isoquinoline-8-carboxylate;methyl 3-(2-cyclohexylimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate;methyl 3-(2-cyclohexyl-6,7,8,9-tetrahydroimidazo[4,5-h]isoquinolin-3-yl)-2-(5-fluoro-2-methoxy-4-methylphenyl)propanoate is sourced from PubChem (CID 165092709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).