methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C79H104N12O9 — CID 165019835

IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCC[C@@H](C)NCCn1c(CCn2ccccc2=O)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.COC(=O)N1c2ccc3c(nc(CCC4CCOCC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCNCC3)c2CC[C@@H]1C
InChIInChI=1S/C28H39N3O4.C26H35N5O3.C25H30N4O2/c1-18-7-9-23-24(30(18)28(33)34-3)10-11-25-27(23)29-26(12-8-20-13-15-35-16-14-20)31(25)22-6-4-5-21(17-22)19(2)32;1-5-18(2)27-14-17-30-22-12-11-21-20(10-9-19(3)31(21)26(33)34-4)25(22)28-23(30)13-16-29-15-7-6-8-24(29)32;1-17-8-9-20-21(28(17)25(30)31-2)10-11-22-24(20)27-23(16-18-6-4-3-5-7-18)29(22)19-12-14-26-15-13-19/h10-11,18,20-22H,4-9,12-17H2,1-3H3;6-8,11-12,15,18-19,27H,5,9-10,13-14,16-17H2,1-4H3;3-7,10-11,17,19,26H,8-9,12-16H2,1-2H3/t18-,21+,22+;18-,19+;17-/m010/s1
InChIKeyKZMVCIZRHSNJBE-BMRUOPQXSA-N
MW1365.78 g/mol
LogP13.82
Rot. Bonds16

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165019835) has the molecular formula C79H104N12O9 and a molecular weight of 1365.78 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID165019835
Molecular FormulaC79H104N12O9
Molecular Weight1365.78 g/mol
Exact Mass1364.80
IUPAC Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCC[C@@H](C)NCCn1c(CCn2ccccc2=O)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.COC(=O)N1c2ccc3c(nc(CCC4CCOCC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCNCC3)c2CC[C@@H]1C
InChIInChI=1S/C28H39N3O4.C26H35N5O3.C25H30N4O2/c1-18-7-9-23-24(30(18)28(33)34-3)10-11-25-27(23)29-26(12-8-20-13-15-35-16-14-20)31(25)22-6-4-5-21(17-22)19(2)32;1-5-18(2)27-14-17-30-22-12-11-21-20(10-9-19(3)31(21)26(33)34-4)25(22)28-23(30)13-16-29-15-7-6-8-24(29)32;1-17-8-9-20-21(28(17)25(30)31-2)10-11-22-24(20)27-23(16-18-6-4-3-5-7-18)29(22)19-12-14-26-15-13-19/h10-11,18,20-22H,4-9,12-17H2,1-3H3;6-8,11-12,15,18-19,27H,5,9-10,13-14,16-17H2,1-4H3;3-7,10-11,17,19,26H,8-9,12-16H2,1-2H3/t18-,21+,22+;18-,19+;17-/m010/s1
InChIKeyKZMVCIZRHSNJBE-BMRUOPQXSA-N
XLogP13.82
TPSA214.44 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001365.78
LogP ≤ 513.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165019835) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is CC[C@@H](C)NCCn1c(CCn2ccccc2=O)nc2c3c(ccc21)N(C(=O)OC)[C@@H](C)CC3.COC(=O)N1c2ccc3c(nc(CCC4CCOCC4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.COC(=O)N1c2ccc3c(nc(Cc4ccccc4)n3C3CCNCC3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is KZMVCIZRHSNJBE-BMRUOPQXSA-N. The full InChI is InChI=1S/C28H39N3O4.C26H35N5O3.C25H30N4O2/c1-18-7-9-23-24(30(18)28(33)34-3)10-11-25-27(23)29-26(12-8-20-13-15-35-16-14-20)31(25)22-6-4-5-21(17-22)19(2)32;1-5-18(2)27-14-17-30-22-12-11-21-20(10-9-19(3)31(21)26(33)34-4)25(22)28-23(30)13-16-29-15-7-6-8-24(29)32;1-17-8-9-20-21(28(17)25(30)31-2)10-11-22-24(20)27-23(16-18-6-4-3-5-7-18)29(22)19-12-14-26-15-13-19/h10-11,18,20-22H,4-9,12-17H2,1-3H3;6-8,11-12,15,18-19,27H,5,9-10,13-14,16-17H2,1-4H3;3-7,10-11,17,19,26H,8-9,12-16H2,1-2H3/t18-,21+,22+;18-,19+;17-/m010/s1.
What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 1365.78 g/mol, XLogP of 13.82, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-[2-(oxan-4-yl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-2-benzyl-7-methyl-3-piperidin-4-yl-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate;methyl (7S)-3-[2-[[(2R)-butan-2-yl]amino]ethyl]-7-methyl-2-[2-(2-oxo-1-pyridinyl)ethyl]-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165019835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).