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

C28H32ClN3O6 — CID 153224828

About trans-(1R,3R)-3-[(7S)-2-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-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-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 153224828) has the molecular formula C28H32ClN3O6 and a molecular weight of 542.03 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-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-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 153224828
• Molecular Formula: C28H32ClN3O6
• Molecular Weight: 542.03 g/mol
• Exact Mass: 541.20
• IUPAC Name: trans-(1R,3R)-3-[(7S)-2-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-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@H](O)c4ccc(OC)c(Cl)c4)n3[C@@H]3CCC[C@@H](C(=O)O)C3)c2CC[C@@H]1C
• InChI: InChI=1S/C28H32ClN3O6/c1-15-7-9-19-21(31(15)28(36)38-3)10-11-22-24(19)30-26(25(33)16-8-12-23(37-2)20(29)14-16)32(22)18-6-4-5-17(13-18)27(34)35/h8,10-12,14-15,17-18,25,33H,4-7,9,13H2,1-3H3,(H,34,35)/t15-,17+,18+,25+/m0/s1
• InChIKey: WOJQJMZZSQTUFQ-AFJGJVAASA-N
• XLogP: 5.50
• TPSA: 114.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.03
LogP ≤ 5	5.50
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-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-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-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 153224828) is trans-(1R,3R)-3-[(7S)-2-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-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-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-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-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-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@H](O)c4ccc(OC)c(Cl)c4)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-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?

The InChIKey is WOJQJMZZSQTUFQ-AFJGJVAASA-N. The full InChI is InChI=1S/C28H32ClN3O6/c1-15-7-9-19-21(31(15)28(36)38-3)10-11-22-24(19)30-26(25(33)16-8-12-23(37-2)20(29)14-16)32(22)18-6-4-5-17(13-18)27(34)35/h8,10-12,14-15,17-18,25,33H,4-7,9,13H2,1-3H3,(H,34,35)/t15-,17+,18+,25+/m0/s1.

What are the key properties of trans-(1R,3R)-3-[(7S)-2-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-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-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 542.03 g/mol, XLogP of 5.50, 5 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-[(R)-(3-chloro-4-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 153224828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).