tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde

C86H105N11O8 — CID 159664800

IUPACtert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde
SMILESC.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)cc4)[nH]c3c2)CC1.O=Cc1ccc(OCc2ccccc2)cc1.c1ccc(COc2ccc(-c3nc4ncc(C5CCCCC5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C29H32N4O3.C25H25N3O.C15H24N4O2.C14H12O2.3CH4/c1-29(2,3)36-28(34)33-15-13-21(14-16-33)23-17-25-27(30-18-23)32-26(31-25)22-9-11-24(12-10-22)35-19-20-7-5-4-6-8-20;1-3-7-18(8-4-1)17-29-22-13-11-20(12-14-22)24-27-23-15-21(16-26-25(23)28-24)19-9-5-2-6-10-19;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;;;/h4-12,17-18,21H,13-16,19H2,1-3H3,(H,30,31,32);1,3-4,7-8,11-16,19H,2,5-6,9-10,17H2,(H,26,27,28);8-10H,4-7,16H2,1-3H3,(H2,17,18);1-10H,11H2;3*1H4
InChIKeyMTGOKEWYRXHBCR-UHFFFAOYSA-N
MW1420.85 g/mol
LogP19.92
Rot. Bonds15

About tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde

tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde (PubChem CID 159664800) has the molecular formula C86H105N11O8 and a molecular weight of 1420.85 g/mol. Its IUPAC name is tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Nametert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde
PubChem CID159664800
Molecular FormulaC86H105N11O8
Molecular Weight1420.85 g/mol
Exact Mass1419.81
IUPAC Nametert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde
SMILESC.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)cc4)[nH]c3c2)CC1.O=Cc1ccc(OCc2ccccc2)cc1.c1ccc(COc2ccc(-c3nc4ncc(C5CCCCC5)cc4[nH]3)cc2)cc1
InChIInChI=1S/C29H32N4O3.C25H25N3O.C15H24N4O2.C14H12O2.3CH4/c1-29(2,3)36-28(34)33-15-13-21(14-16-33)23-17-25-27(30-18-23)32-26(31-25)22-9-11-24(12-10-22)35-19-20-7-5-4-6-8-20;1-3-7-18(8-4-1)17-29-22-13-11-20(12-14-22)24-27-23-15-21(16-26-25(23)28-24)19-9-5-2-6-10-19;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;;;/h4-12,17-18,21H,13-16,19H2,1-3H3,(H,30,31,32);1,3-4,7-8,11-16,19H,2,5-6,9-10,17H2,(H,26,27,28);8-10H,4-7,16H2,1-3H3,(H2,17,18);1-10H,11H2;3*1H4
InChIKeyMTGOKEWYRXHBCR-UHFFFAOYSA-N
XLogP19.92
TPSA251.91 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.85
LogP ≤ 519.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde with MolForge

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Related Compounds

1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327006
Tert-butyl 4-(2-(4-(1H-benzo[D]imidazole-2-carbonyl)phenoxy)pyridin-3-YL)piperidine-1-carboxylate
CID 59326866
(4S)-4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]-1-methylpiperidin-2-one
CID 59326952
1-[(3S)-3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]pyrrolidin-1-yl]ethanone
CID 59327198
(1H-Imidazo[4,5-b]pyridin-2-yl)(4-(3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yloxy)phenyl)methanone
CID 59326806
(S)-(4-(5-(2-(3H-Imidazo[4,5-b]pyridin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone
CID 117910939
5-[4-[4-[5-(4-ethoxy-3-methyl-phenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methyl-pyridine-2-carboxamide
CID 118413912
5-[4-[4-[5-(4-ethoxyphenyl)-4-methyl-1H-imidazol-2-yl]-4-methyl-1-piperidyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methyl-pyridine-2-carboxamide
CID 118413965
3-[6-(2-aminopyrimidin-4-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-N-[2-(dimethylamino)ethyl]-3,4-dihydro-2H-chromene-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 117076615
[3-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 134791940
[3-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]-[1-(4-methoxybenzoyl)piperidin-3-yl]methanone
CID 134794807
[3-(1H-imidazo[4,5-b]pyridin-2-yl)piperidin-1-yl]-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]methanone
CID 134795283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde?
The IUPAC name of tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde (CID 159664800) is tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde.
What is the SMILES notation for tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde?
The canonical SMILES for tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde is C.C.C.CC(C)(C)OC(=O)N1CCC(c2cnc(N)c(N)c2)CC1.CC(C)(C)OC(=O)N1CCC(c2cnc3nc(-c4ccc(OCc5ccccc5)cc4)[nH]c3c2)CC1.O=Cc1ccc(OCc2ccccc2)cc1.c1ccc(COc2ccc(-c3nc4ncc(C5CCCCC5)cc4[nH]3)cc2)cc1.
What is the InChIKey of tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde?
The InChIKey is MTGOKEWYRXHBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3.C25H25N3O.C15H24N4O2.C14H12O2.3CH4/c1-29(2,3)36-28(34)33-15-13-21(14-16-33)23-17-25-27(30-18-23)32-26(31-25)22-9-11-24(12-10-22)35-19-20-7-5-4-6-8-20;1-3-7-18(8-4-1)17-29-22-13-11-20(12-14-22)24-27-23-15-21(16-26-25(23)28-24)19-9-5-2-6-10-19;1-15(2,3)21-14(20)19-6-4-10(5-7-19)11-8-12(16)13(17)18-9-11;15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13;;;/h4-12,17-18,21H,13-16,19H2,1-3H3,(H,30,31,32);1,3-4,7-8,11-16,19H,2,5-6,9-10,17H2,(H,26,27,28);8-10H,4-7,16H2,1-3H3,(H2,17,18);1-10H,11H2;3*1H4.
What are the key properties of tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde?
tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde has a molecular weight of 1420.85 g/mol, XLogP of 19.92, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5,6-diamino-3-pyridinyl)piperidine-1-carboxylate;tert-butyl 4-[2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]piperidine-1-carboxylate;6-cyclohexyl-2-(4-phenylmethoxyphenyl)-1H-imidazo[4,5-b]pyridine;methane;4-phenylmethoxybenzaldehyde is sourced from PubChem (CID 159664800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).