(E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide

C34H39N3O3 — CID 89135660

IUPAC(E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N2CC[C@@H]3[C@H](C4C=CC=CC4)Nc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C34H39N3O3/c1-40-25-18-15-23(16-19-25)17-20-31(38)35-30-14-8-6-12-27(30)34(39)37-22-21-28-32(24-9-3-2-4-10-24)36-29-13-7-5-11-26(29)33(28)37/h2-5,7,9,11,13,15-20,24,27-28,30,32-33,36H,6,8,10,12,14,21-22H2,1H3,(H,35,38)/b20-17+/t24?,27-,28+,30+,32-,33-/m0/s1
InChIKeyPCEZALRLHGNJIS-XZCXOIJBSA-N
MW537.70 g/mol
LogP5.90
Rot. Bonds6

About (E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 89135660) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is (E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID89135660
Molecular FormulaC34H39N3O3
Molecular Weight537.70 g/mol
Exact Mass537.30
IUPAC Name(E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N2CC[C@@H]3[C@H](C4C=CC=CC4)Nc4ccccc4[C@@H]32)cc1
InChIInChI=1S/C34H39N3O3/c1-40-25-18-15-23(16-19-25)17-20-31(38)35-30-14-8-6-12-27(30)34(39)37-22-21-28-32(24-9-3-2-4-10-24)36-29-13-7-5-11-26(29)33(28)37/h2-5,7,9,11,13,15-20,24,27-28,30,32-33,36H,6,8,10,12,14,21-22H2,1H3,(H,35,38)/b20-17+/t24?,27-,28+,30+,32-,33-/m0/s1
InChIKeyPCEZALRLHGNJIS-XZCXOIJBSA-N
XLogP5.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 89135660) is (E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N[C@@H]2CCCC[C@@H]2C(=O)N2CC[C@@H]3[C@H](C4C=CC=CC4)Nc4ccccc4[C@@H]32)cc1.
What is the InChIKey of (E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is PCEZALRLHGNJIS-XZCXOIJBSA-N. The full InChI is InChI=1S/C34H39N3O3/c1-40-25-18-15-23(16-19-25)17-20-31(38)35-30-14-8-6-12-27(30)34(39)37-22-21-28-32(24-9-3-2-4-10-24)36-29-13-7-5-11-26(29)33(28)37/h2-5,7,9,11,13,15-20,24,27-28,30,32-33,36H,6,8,10,12,14,21-22H2,1H3,(H,35,38)/b20-17+/t24?,27-,28+,30+,32-,33-/m0/s1.
What are the key properties of (E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 537.70 g/mol, XLogP of 5.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1R,2S)-2-[(3aR,4S,9bR)-4-cyclohexa-2,4-dien-1-yl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 89135660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).