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

C30H34N4O5 — CID 174208278

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

trans-(1R,3R)-3-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 174208278) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-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-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 174208278
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: trans-(1R,3R)-3-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• SMILES: COC(=O)N1c2ccc3c(nc(C(C)n4c(O)cc5ccccc54)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C30H34N4O5/c1-17-11-12-22-24(32(17)30(38)39-3)13-14-25-27(22)31-28(34(25)21-9-6-8-20(15-21)29(36)37)18(2)33-23-10-5-4-7-19(23)16-26(33)35/h4-5,7,10,13-14,16-18,20-21,35H,6,8-9,11-12,15H2,1-3H3,(H,36,37)/t17-,18?,20+,21+/m0/s1
• InChIKey: ZOHWOLKQTZMORA-MWBYQJBMSA-N
• XLogP: 6.03
• TPSA: 109.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-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-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 174208278) is trans-(1R,3R)-3-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-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-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-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-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is COC(=O)N1c2ccc3c(nc(C(C)n4c(O)cc5ccccc54)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C.

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

The InChIKey is ZOHWOLKQTZMORA-MWBYQJBMSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-17-11-12-22-24(32(17)30(38)39-3)13-14-25-27(22)31-28(34(25)21-9-6-8-20(15-21)29(36)37)18(2)33-23-10-5-4-7-19(23)16-26(33)35/h4-5,7,10,13-14,16-18,20-21,35H,6,8-9,11-12,15H2,1-3H3,(H,36,37)/t17-,18?,20+,21+/m0/s1.

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

trans-(1R,3R)-3-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 530.63 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[(7S)-2-[1-(2-hydroxyindol-1-yl)ethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174208278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).