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

C27H31N3O5 — CID 164710640

IUPAC(1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](O)c4ccccc4)n3C3CCC[C@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H31N3O5/c1-16-11-12-20-21(29(16)27(34)35-2)13-14-22-23(20)28-25(24(31)17-7-4-3-5-8-17)30(22)19-10-6-9-18(15-19)26(32)33/h3-5,7-8,13-14,16,18-19,24,31H,6,9-12,15H2,1-2H3,(H,32,33)/t16-,18-,19?,24-/m0/s1
InChIKeySQXQLPYRXYYOBM-LENFNMTISA-N
MW477.56 g/mol
LogP4.84
Rot. Bonds4

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

(1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 164710640) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID164710640
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)N1c2ccc3c(nc([C@@H](O)c4ccccc4)n3C3CCC[C@H](C(=O)O)C3)c2CC[C@@H]1C
InChIInChI=1S/C27H31N3O5/c1-16-11-12-20-21(29(16)27(34)35-2)13-14-22-23(20)28-25(24(31)17-7-4-3-5-8-17)30(22)19-10-6-9-18(15-19)26(32)33/h3-5,7-8,13-14,16,18-19,24,31H,6,9-12,15H2,1-2H3,(H,32,33)/t16-,18-,19?,24-/m0/s1
InChIKeySQXQLPYRXYYOBM-LENFNMTISA-N
XLogP4.84
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

Pocenbrodib
CID 138472434
US11292791, Example 463
CID 138472436
trans-(1R,3R)-3-[(7S)-2-[(S)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
CID 138472657
US11292791, Example 424
CID 138478861
US11292791, Example 428
CID 138478864
US11292791, Example 449
CID 138478925
US11292791, Example 414
CID 138478927
US11292791, Example 482
CID 138479231
US11292791, Example 464
CID 138479256
US11292791, Example 447
CID 138479303
US11292791, Example 594
CID 138479591
US11292791, Example 405
CID 142546347

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 164710640) is (1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)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 (1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)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([C@@H](O)c4ccccc4)n3C3CCC[C@H](C(=O)O)C3)c2CC[C@@H]1C.
What is the InChIKey of (1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SQXQLPYRXYYOBM-LENFNMTISA-N. The full InChI is InChI=1S/C27H31N3O5/c1-16-11-12-20-21(29(16)27(34)35-2)13-14-22-23(20)28-25(24(31)17-7-4-3-5-8-17)30(22)19-10-6-9-18(15-19)26(32)33/h3-5,7-8,13-14,16,18-19,24,31H,6,9-12,15H2,1-2H3,(H,32,33)/t16-,18-,19?,24-/m0/s1.
What are the key properties of (1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)methyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
(1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)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 477.56 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(7S)-2-[(S)-hydroxy(phenyl)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 164710640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).