(E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid

C27H28N2O4 — CID 71140702

IUPAC(E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(CC1CC1)C1c2ccccc2N(C(=O)c2ccccc2)C2CCCC12
InChIInChI=1S/C27H28N2O4/c30-24(15-16-25(31)32)28(17-18-13-14-18)26-20-9-4-5-11-22(20)29(23-12-6-10-21(23)26)27(33)19-7-2-1-3-8-19/h1-5,7-9,11,15-16,18,21,23,26H,6,10,12-14,17H2,(H,31,32)/b16-15+
InChIKeyJGCKSJDOASPRQY-FOCLMDBBSA-N
MW444.53 g/mol
LogP4.44
Rot. Bonds6

About (E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid

(E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid (PubChem CID 71140702) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid
PubChem CID71140702
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N(CC1CC1)C1c2ccccc2N(C(=O)c2ccccc2)C2CCCC12
InChIInChI=1S/C27H28N2O4/c30-24(15-16-25(31)32)28(17-18-13-14-18)26-20-9-4-5-11-22(20)29(23-12-6-10-21(23)26)27(33)19-7-2-1-3-8-19/h1-5,7-9,11,15-16,18,21,23,26H,6,10,12-14,17H2,(H,31,32)/b16-15+
InChIKeyJGCKSJDOASPRQY-FOCLMDBBSA-N
XLogP4.44
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)methylamino]-5-oxopentanoic acid
CID 71139376
(E)-4-[[(3aR,9R,9aR)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]methylamino]-4-oxobut-2-enoic acid
CID 71139681
4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-acetylamino]butanoic acid
CID 71119507
4-[[(3aR,9R,9aS)-4-(pyridine-3-carbonyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140088
4-[[(3aR,9R,9aS)-4-(3-fluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139997
4-[cyclopropyl-[4-(3,5-difluorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]amino]-4-oxobutanoic acid
CID 71136481
4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71140167
4-[[(3aS,9R,9aR)-4-[4-(trifluoromethylsulfanyl)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 71139284
(E)-4-(N-(1-benzoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl)anilino)-4-oxobut-2-enoic acid
CID 46879132
methyl 4-[[(3aR,9R,9aS)-4-(4-chlorobenzoyl)-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-cyclopropylamino]-4-oxobutanoate
CID 71139700
(3aR,9aS)-9-[3-carboxypropanoyl(methyl)amino]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinoline-4-carboxylic acid
CID 90116953
4-[[(3aR,9R,9aS)-4-[4-(trifluoromethoxy)benzoyl]-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl]-benzylamino]butanoic acid
CID 71138771

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid (CID 71140702) is (E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N(CC1CC1)C1c2ccccc2N(C(=O)c2ccccc2)C2CCCC12.
What is the InChIKey of (E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid?
The InChIKey is JGCKSJDOASPRQY-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H28N2O4/c30-24(15-16-25(31)32)28(17-18-13-14-18)26-20-9-4-5-11-22(20)29(23-12-6-10-21(23)26)27(33)19-7-2-1-3-8-19/h1-5,7-9,11,15-16,18,21,23,26H,6,10,12-14,17H2,(H,31,32)/b16-15+.
What are the key properties of (E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid has a molecular weight of 444.53 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-benzoyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]quinolin-9-yl)-(cyclopropylmethyl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 71140702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).