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

C29H35N3O5 — CID 138478860

IUPACtrans-(1R,3R)-3-[(7S)-2-(1-hydroxy-1-phenylpropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCCC(O)(c1ccccc1)c1nc2c3c(ccc2n1[C@@H]1CCC[C@@H](C(=O)O)C1)N(C(=O)OC)[C@@H](C)CC3
InChIInChI=1S/C29H35N3O5/c1-4-29(36,20-10-6-5-7-11-20)27-30-25-22-14-13-18(2)31(28(35)37-3)23(22)15-16-24(25)32(27)21-12-8-9-19(17-21)26(33)34/h5-7,10-11,15-16,18-19,21,36H,4,8-9,12-14,17H2,1-3H3,(H,33,34)/t18-,19+,21+,29?/m0/s1
InChIKeyIZZKJJFERLKDDN-NIYIKOLNSA-N
MW505.62 g/mol
LogP5.41
Rot. Bonds5

About trans-(1R,3R)-3-[(7S)-2-(1-hydroxy-1-phenylpropyl)-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-hydroxy-1-phenylpropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138478860) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-2-(1-hydroxy-1-phenylpropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(7S)-2-(1-hydroxy-1-phenylpropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138478860
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Nametrans-(1R,3R)-3-[(7S)-2-(1-hydroxy-1-phenylpropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESCCC(O)(c1ccccc1)c1nc2c3c(ccc2n1[C@@H]1CCC[C@@H](C(=O)O)C1)N(C(=O)OC)[C@@H](C)CC3
InChIInChI=1S/C29H35N3O5/c1-4-29(36,20-10-6-5-7-11-20)27-30-25-22-14-13-18(2)31(28(35)37-3)23(22)15-16-24(25)32(27)21-12-8-9-19(17-21)26(33)34/h5-7,10-11,15-16,18-19,21,36H,4,8-9,12-14,17H2,1-3H3,(H,33,34)/t18-,19+,21+,29?/m0/s1
InChIKeyIZZKJJFERLKDDN-NIYIKOLNSA-N
XLogP5.41
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3R)-3-[(7S)-2-(1-hydroxy-1-phenylpropyl)-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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-2-(1-hydroxy-1-phenylpropyl)-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-hydroxy-1-phenylpropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138478860) is trans-(1R,3R)-3-[(7S)-2-(1-hydroxy-1-phenylpropyl)-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-hydroxy-1-phenylpropyl)-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-hydroxy-1-phenylpropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is CCC(O)(c1ccccc1)c1nc2c3c(ccc2n1[C@@H]1CCC[C@@H](C(=O)O)C1)N(C(=O)OC)[C@@H](C)CC3.
What is the InChIKey of trans-(1R,3R)-3-[(7S)-2-(1-hydroxy-1-phenylpropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is IZZKJJFERLKDDN-NIYIKOLNSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-4-29(36,20-10-6-5-7-11-20)27-30-25-22-14-13-18(2)31(28(35)37-3)23(22)15-16-24(25)32(27)21-12-8-9-19(17-21)26(33)34/h5-7,10-11,15-16,18-19,21,36H,4,8-9,12-14,17H2,1-3H3,(H,33,34)/t18-,19+,21+,29?/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-2-(1-hydroxy-1-phenylpropyl)-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-hydroxy-1-phenylpropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 505.62 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-2-(1-hydroxy-1-phenylpropyl)-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138478860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).