4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

C35H39N3O5 — CID 123595773

IUPAC4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESCCOc1cnc(-c2ccc(C(=O)N3c4ccccc4C(N(C(=O)CCC(=O)O)C4CC4)C4CCCC43)cc2)c(CC)c1
InChIInChI=1S/C35H39N3O5/c1-3-22-20-26(43-4-2)21-36-33(22)23-12-14-24(15-13-23)35(42)38-29-10-6-5-8-27(29)34(28-9-7-11-30(28)38)37(25-16-17-25)31(39)18-19-32(40)41/h5-6,8,10,12-15,20-21,25,28,30,34H,3-4,7,9,11,16-19H2,1-2H3,(H,40,41)
InChIKeyZMEANIGNPPUFRV-UHFFFAOYSA-N
MW581.71 g/mol
LogP6.44
Rot. Bonds10

About 4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid

4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (PubChem CID 123595773) has the molecular formula C35H39N3O5 and a molecular weight of 581.71 g/mol. Its IUPAC name is 4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
PubChem CID123595773
Molecular FormulaC35H39N3O5
Molecular Weight581.71 g/mol
Exact Mass581.29
IUPAC Name4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
SMILESCCOc1cnc(-c2ccc(C(=O)N3c4ccccc4C(N(C(=O)CCC(=O)O)C4CC4)C4CCCC43)cc2)c(CC)c1
InChIInChI=1S/C35H39N3O5/c1-3-22-20-26(43-4-2)21-36-33(22)23-12-14-24(15-13-23)35(42)38-29-10-6-5-8-27(29)34(28-9-7-11-30(28)38)37(25-16-17-25)31(39)18-19-32(40)41/h5-6,8,10,12-15,20-21,25,28,30,34H,3-4,7,9,11,16-19H2,1-2H3,(H,40,41)
InChIKeyZMEANIGNPPUFRV-UHFFFAOYSA-N
XLogP6.44
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-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-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid (CID 123595773) is 4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is CCOc1cnc(-c2ccc(C(=O)N3c4ccccc4C(N(C(=O)CCC(=O)O)C4CC4)C4CCCC43)cc2)c(CC)c1.
What is the InChIKey of 4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZMEANIGNPPUFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O5/c1-3-22-20-26(43-4-2)21-36-33(22)23-12-14-24(15-13-23)35(42)38-29-10-6-5-8-27(29)34(28-9-7-11-30(28)38)37(25-16-17-25)31(39)18-19-32(40)41/h5-6,8,10,12-15,20-21,25,28,30,34H,3-4,7,9,11,16-19H2,1-2H3,(H,40,41).
What are the key properties of 4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid?
4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid has a molecular weight of 581.71 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-[4-[4-(5-ethoxy-3-ethyl-2-pyridinyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 123595773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).