4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

C30H30N2O5 — CID 129081167

IUPAC4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C30H30N2O5/c1-18-27(31-30(36)37-17-20-6-4-3-5-7-20)25-16-24(21-8-12-23(13-9-21)29(34)35)14-15-26(25)32(19(2)33)28(18)22-10-11-22/h3-9,12-16,18,22,27-28H,10-11,17H2,1-2H3,(H,31,36)(H,34,35)/t18-,27?,28-/m1/s1
InChIKeyLYEZQQJMRWITEX-JBOQEEIMSA-N
MW498.58 g/mol
LogP5.80
Rot. Bonds6

About 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (PubChem CID 129081167) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
PubChem CID129081167
Molecular FormulaC30H30N2O5
Molecular Weight498.58 g/mol
Exact Mass498.22
IUPAC Name4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C1CC1
InChIInChI=1S/C30H30N2O5/c1-18-27(31-30(36)37-17-20-6-4-3-5-7-20)25-16-24(21-8-12-23(13-9-21)29(34)35)14-15-26(25)32(19(2)33)28(18)22-10-11-22/h3-9,12-16,18,22,27-28H,10-11,17H2,1-2H3,(H,31,36)(H,34,35)/t18-,27?,28-/m1/s1
InChIKeyLYEZQQJMRWITEX-JBOQEEIMSA-N
XLogP5.80
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[(3R,4R)-1-acetyl-2-cyclobutyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 129081153
4-[(3R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 129081516
4-[(2S,3R,4R)-1-acetyl-4-anilino-2-cyclopropyl-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 85472290
benzyl N-[(3R,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-3,4-dihydro-2H-1,5-naphthyridin-4-yl]carbamate
CID 130202647
benzyl N-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-7-methoxy-3-methyl-3,4-dihydro-2H-1,6-naphthyridin-4-yl]carbamate
CID 118673223
benzyl N-[(2S,3R,4R)-6-cyano-2-cyclopropyl-3-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 90434801
ethyl (2S,3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 130199802
ethyl (3R)-1-acetyl-2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081309
benzyl N-[(2S,3R,4R)-1-acetyl-3-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 118673157
ethyl (2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(pyrimidin-2-ylamino)-3,4-dihydro-2H-quinoline-6-carboxylate
CID 129081329
benzyl N-[(2S,3S,4R)-2-cyclopropyl-6-methoxy-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 118673216
ethyl 2-ethyl-3-methyl-4-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydroquinoline-6-carboxylate
CID 90427858

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (CID 129081167) is 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(NC(=O)OCc2ccccc2)[C@@H](C)[C@@H]1C1CC1.
What is the InChIKey of 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The InChIKey is LYEZQQJMRWITEX-JBOQEEIMSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-18-27(31-30(36)37-17-20-6-4-3-5-7-20)25-16-24(21-8-12-23(13-9-21)29(34)35)14-15-26(25)32(19(2)33)28(18)22-10-11-22/h3-9,12-16,18,22,27-28H,10-11,17H2,1-2H3,(H,31,36)(H,34,35)/t18-,27?,28-/m1/s1.
What are the key properties of 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid has a molecular weight of 498.58 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-1-acetyl-2-cyclopropyl-3-methyl-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is sourced from PubChem (CID 129081167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).