4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

C29H31ClN2O4 — CID 71139283

IUPAC4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(Cl)cc2N(C(=O)[C@@H]2C[C@H]2c2ccccc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C29H31ClN2O4/c30-18-9-12-21-25(15-18)32(29(36)23-16-22(23)17-5-2-1-3-6-17)24-8-4-7-20(24)28(21)31(19-10-11-19)26(33)13-14-27(34)35/h1-3,5-6,9,12,15,19-20,22-24,28H,4,7-8,10-11,13-14,16H2,(H,34,35)/t20-,22-,23+,24+,28+/m0/s1
InChIKeyAQXKWRUYGVFHLP-FRIRSKFKSA-N
MW507.03 g/mol
LogP5.56
Rot. Bonds7

About 4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid

4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 71139283) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
PubChem CID71139283
Molecular FormulaC29H31ClN2O4
Molecular Weight507.03 g/mol
Exact Mass506.20
IUPAC Name4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(Cl)cc2N(C(=O)[C@@H]2C[C@H]2c2ccccc2)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C29H31ClN2O4/c30-18-9-12-21-25(15-18)32(29(36)23-16-22(23)17-5-2-1-3-6-17)24-8-4-7-20(24)28(21)31(19-10-11-19)26(33)13-14-27(34)35/h1-3,5-6,9,12,15,19-20,22-24,28H,4,7-8,10-11,13-14,16H2,(H,34,35)/t20-,22-,23+,24+,28+/m0/s1
InChIKeyAQXKWRUYGVFHLP-FRIRSKFKSA-N
XLogP5.56
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 71139283) is 4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(Cl)cc2N(C(=O)[C@@H]2C[C@H]2c2ccccc2)[C@@H]2CCC[C@@H]21.
What is the InChIKey of 4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
The InChIKey is AQXKWRUYGVFHLP-FRIRSKFKSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c30-18-9-12-21-25(15-18)32(29(36)23-16-22(23)17-5-2-1-3-6-17)24-8-4-7-20(24)28(21)31(19-10-11-19)26(33)13-14-27(34)35/h1-3,5-6,9,12,15,19-20,22-24,28H,4,7-8,10-11,13-14,16H2,(H,34,35)/t20-,22-,23+,24+,28+/m0/s1.
What are the key properties of 4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid?
4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 507.03 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aR,9R,9aS)-6-chloro-4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 71139283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).