4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid

C33H33N3O4 — CID 143129861

IUPAC4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid
SMILESC=C1CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccc(C(=O)O)cc2)[C@H]2c3ccccc3N[C@@H](c3ccccc3)[C@@H]12
InChIInChI=1S/C33H33N3O4/c1-20-19-36(30-24-11-5-7-13-26(24)34-29(28(20)30)21-9-3-2-4-10-21)32(38)25-12-6-8-14-27(25)35-31(37)22-15-17-23(18-16-22)33(39)40/h2-5,7,9-11,13,15-18,25,27-30,34H,1,6,8,12,14,19H2,(H,35,37)(H,39,40)/t25-,27+,28+,29-,30-/m0/s1
InChIKeyXMEROAWEYKTVJL-PAVWDGINSA-N
MW535.64 g/mol
LogP5.60
Rot. Bonds5

About 4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid

4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid (PubChem CID 143129861) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid
PubChem CID143129861
Molecular FormulaC33H33N3O4
Molecular Weight535.64 g/mol
Exact Mass535.25
IUPAC Name4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid
SMILESC=C1CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccc(C(=O)O)cc2)[C@H]2c3ccccc3N[C@@H](c3ccccc3)[C@@H]12
InChIInChI=1S/C33H33N3O4/c1-20-19-36(30-24-11-5-7-13-26(24)34-29(28(20)30)21-9-3-2-4-10-21)32(38)25-12-6-8-14-27(25)35-31(37)22-15-17-23(18-16-22)33(39)40/h2-5,7,9-11,13,15-18,25,27-30,34H,1,6,8,12,14,19H2,(H,35,37)(H,39,40)/t25-,27+,28+,29-,30-/m0/s1
InChIKeyXMEROAWEYKTVJL-PAVWDGINSA-N
XLogP5.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid (CID 143129861) is 4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid is C=C1CN(C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccc(C(=O)O)cc2)[C@H]2c3ccccc3N[C@@H](c3ccccc3)[C@@H]12.
What is the InChIKey of 4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid?
The InChIKey is XMEROAWEYKTVJL-PAVWDGINSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-20-19-36(30-24-11-5-7-13-26(24)34-29(28(20)30)21-9-3-2-4-10-21)32(38)25-12-6-8-14-27(25)35-31(37)22-15-17-23(18-16-22)33(39)40/h2-5,7,9-11,13,15-18,25,27-30,34H,1,6,8,12,14,19H2,(H,35,37)(H,39,40)/t25-,27+,28+,29-,30-/m0/s1.
What are the key properties of 4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid?
4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid has a molecular weight of 535.64 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2S)-2-[(3aR,4R,9bR)-3-methylidene-4-phenyl-3a,4,5,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 143129861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).