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

C29H33N3O5 — CID 138479702

IUPACtrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESC/C=C(\Oc1ccccc1)c1nc2c3c(ccc2n1[C@@H]1CCC[C@@H](C(=O)O)C1)N(C(=O)OC)[C@@H](C)CC3
InChIInChI=1S/C29H33N3O5/c1-4-25(37-21-11-6-5-7-12-21)27-30-26-22-14-13-18(2)31(29(35)36-3)23(22)15-16-24(26)32(27)20-10-8-9-19(17-20)28(33)34/h4-7,11-12,15-16,18-20H,8-10,13-14,17H2,1-3H3,(H,33,34)/b25-4-/t18-,19+,20+/m0/s1
InChIKeyYLRLZBHRDCQDMV-VOIIIXCCSA-N
MW503.60 g/mol
LogP6.20
Rot. Bonds5

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

trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 138479702) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID138479702
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Nametrans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
SMILESC/C=C(\Oc1ccccc1)c1nc2c3c(ccc2n1[C@@H]1CCC[C@@H](C(=O)O)C1)N(C(=O)OC)[C@@H](C)CC3
InChIInChI=1S/C29H33N3O5/c1-4-25(37-21-11-6-5-7-12-21)27-30-26-22-14-13-18(2)31(29(35)36-3)23(22)15-16-24(26)32(27)20-10-8-9-19(17-20)28(33)34/h4-7,11-12,15-16,18-20H,8-10,13-14,17H2,1-3H3,(H,33,34)/b25-4-/t18-,19+,20+/m0/s1
InChIKeyYLRLZBHRDCQDMV-VOIIIXCCSA-N
XLogP6.20
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid (CID 138479702) is trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-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)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is C/C=C(\Oc1ccccc1)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)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is YLRLZBHRDCQDMV-VOIIIXCCSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-4-25(37-21-11-6-5-7-12-21)27-30-26-22-14-13-18(2)31(29(35)36-3)23(22)15-16-24(26)32(27)20-10-8-9-19(17-20)28(33)34/h4-7,11-12,15-16,18-20H,8-10,13-14,17H2,1-3H3,(H,33,34)/b25-4-/t18-,19+,20+/m0/s1.
What are the key properties of trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[(7S)-6-methoxycarbonyl-7-methyl-2-[(Z)-1-phenoxyprop-1-enyl]-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138479702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).