4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid

C29H34N2O5 — CID 71142156

IUPAC4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid
SMILESCC1(C)CC2C(C1)N(C(=O)OCc1ccccc1)c1ccccc1C2N(C(=O)CCC(=O)O)C1CC1
InChIInChI=1S/C29H34N2O5/c1-29(2)16-22-24(17-29)31(28(35)36-18-19-8-4-3-5-9-19)23-11-7-6-10-21(23)27(22)30(20-12-13-20)25(32)14-15-26(33)34/h3-11,20,22,24,27H,12-18H2,1-2H3,(H,33,34)
InChIKeyGJNBUDKMNFEDTP-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.55
Rot. Bonds7

About 4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid

4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid (PubChem CID 71142156) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid
PubChem CID71142156
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid
SMILESCC1(C)CC2C(C1)N(C(=O)OCc1ccccc1)c1ccccc1C2N(C(=O)CCC(=O)O)C1CC1
InChIInChI=1S/C29H34N2O5/c1-29(2)16-22-24(17-29)31(28(35)36-18-19-8-4-3-5-9-19)23-11-7-6-10-21(23)27(22)30(20-12-13-20)25(32)14-15-26(33)34/h3-11,20,22,24,27H,12-18H2,1-2H3,(H,33,34)
InChIKeyGJNBUDKMNFEDTP-UHFFFAOYSA-N
XLogP5.55
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[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

Related Compounds

4-[[(3aS,9R,9aR)-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71477906
4-[cyclopropyl-[2,2-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid;2,2-dimethyl-3,3a,4,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-one
CID 159421951
4-[cyclopropyl-[4-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136106
4-[[(2aR,8R,8aS)-5-fluoro-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71118076
4-[[(3aS,9R,9aR)-7-fluoro-4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71128596
4-[cyclopropyl-[6-(1-hydroxyethyl)-3-phenylmethoxycarbonyl-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinolin-8-yl]amino]-4-oxobutanoic acid
CID 71135168
4-[cyclopropyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methyl-4-oxobutanoic acid
CID 71136472
benzyl 9-[cyclopropyl-(1-methoxy-1-oxopropan-2-yl)oxycarbonylamino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylate
CID 78031206
4-[[(3aR,9R,9aS)-4-(naphthalene-1-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140000
(2S)-3-[ethyl-(4-phenylmethoxycarbonyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)amino]-2-methylpropanoic acid
CID 90148200
4-[[(3aR,9R,9aS)-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139997
benzyl 8-hydroxy-2,2a,8,8a-tetrahydro-1H-cyclobuta[b]quinoline-3-carboxylate
CID 150869662

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid (CID 71142156) is 4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid is CC1(C)CC2C(C1)N(C(=O)OCc1ccccc1)c1ccccc1C2N(C(=O)CCC(=O)O)C1CC1.
What is the InChIKey of 4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid?
The InChIKey is GJNBUDKMNFEDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-29(2)16-22-24(17-29)31(28(35)36-18-19-8-4-3-5-9-19)23-11-7-6-10-21(23)27(22)30(20-12-13-20)25(32)14-15-26(33)34/h3-11,20,22,24,27H,12-18H2,1-2H3,(H,33,34).
What are the key properties of 4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid?
4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid has a molecular weight of 490.60 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl-(2,2-dimethyl-4-phenylmethoxycarbonyl-3,3a,9,9a-tetrahydro-1H-cyclopenta[b]quinolin-9-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 71142156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).