trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

C27H31ClN4O5 — CID 174207973

About trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid

trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174207973) has the molecular formula C27H31ClN4O5 and a molecular weight of 527.02 g/mol. Its IUPAC name is trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 174207973
• Molecular Formula: C27H31ClN4O5
• Molecular Weight: 527.02 g/mol
• Exact Mass: 526.20
• IUPAC Name: trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(Cc4ccc(Cl)c(OC)n4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C
• InChI: InChI=1S/C27H31ClN4O5/c1-15-7-9-19-21(31(15)27(35)37-3)11-12-22-24(19)30-23(14-17-8-10-20(28)25(29-17)36-2)32(22)18-6-4-5-16(13-18)26(33)34/h8,10-12,15-16,18H,4-7,9,13-14H2,1-3H3,(H,33,34)/t15?,16-,18-/m1/s1
• InChIKey: LFXSAVRBMNETDK-WOEZKJSCSA-N
• XLogP: 5.41
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.02
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174207973) is trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(Cc4ccc(Cl)c(OC)n4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CCC1C.

What is the InChIKey of trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is LFXSAVRBMNETDK-WOEZKJSCSA-N. The full InChI is InChI=1S/C27H31ClN4O5/c1-15-7-9-19-21(31(15)27(35)37-3)11-12-22-24(19)30-23(14-17-8-10-20(28)25(29-17)36-2)32(22)18-6-4-5-16(13-18)26(33)34/h8,10-12,15-16,18H,4-7,9,13-14H2,1-3H3,(H,33,34)/t15?,16-,18-/m1/s1.

What are the key properties of trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 527.02 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[2-[(5-chloro-6-methoxy-2-pyridinyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174207973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).