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]-4-morpholin-4-ylbutanamide

C32H44N4O3 — CID 70962841

IUPACN-[(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]-4-morpholin-4-ylbutanamide
SMILESO=C(CCCN1CCOCC1)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@H](C3C=CC=CC3)Nc3ccccc3[C@@H]21
InChIInChI=1S/C32H44N4O3/c37-29(15-8-17-35-19-21-39-22-20-35)33-28-14-7-5-12-25(28)32(38)36-18-16-26-30(23-9-2-1-3-10-23)34-27-13-6-4-11-24(27)31(26)36/h1-4,6,9,11,13,23,25-26,28,30-31,34H,5,7-8,10,12,14-22H2,(H,33,37)/t23?,25-,26+,28+,30-,31-/m0/s1
InChIKeyQNKMUVDVPBHUFR-AIGSJVELSA-N
MW532.73 g/mol
LogP4.29
Rot. Bonds7

About 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]-4-morpholin-4-ylbutanamide

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]-4-morpholin-4-ylbutanamide (PubChem CID 70962841) has the molecular formula C32H44N4O3 and a molecular weight of 532.73 g/mol. Its IUPAC name is 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]-4-morpholin-4-ylbutanamide.

Molecular Properties

Compound NameN-[(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]-4-morpholin-4-ylbutanamide
PubChem CID70962841
Molecular FormulaC32H44N4O3
Molecular Weight532.73 g/mol
Exact Mass532.34
IUPAC NameN-[(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]-4-morpholin-4-ylbutanamide
SMILESO=C(CCCN1CCOCC1)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@H](C3C=CC=CC3)Nc3ccccc3[C@@H]21
InChIInChI=1S/C32H44N4O3/c37-29(15-8-17-35-19-21-39-22-20-35)33-28-14-7-5-12-25(28)32(38)36-18-16-26-30(23-9-2-1-3-10-23)34-27-13-6-4-11-24(27)31(26)36/h1-4,6,9,11,13,23,25-26,28,30-31,34H,5,7-8,10,12,14-22H2,(H,33,37)/t23?,25-,26+,28+,30-,31-/m0/s1
InChIKeyQNKMUVDVPBHUFR-AIGSJVELSA-N
XLogP4.29
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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]-4-morpholin-4-ylbutanamide with MolForge

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Related Compounds

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-methylbenzamide
CID 70956457
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(3-morpholin-4-ylpropyl)urea
CID 67150590
N-[(1R,2S)-2-[(3aS,4S,9bS)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide;N-[(1R,2S)-2-[(3aR,4R,9bR)-4-(aminomethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 161294672
N-[(1S,2S)-2-[(3aR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 69068305
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]cyclohexanecarboxamide
CID 67150463
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2,2-dimethylpropanamide
CID 67150426
N-[(1R,2S)-2-[4-(4-fluorophenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]benzamide
CID 68986214
1-[2-(4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl)cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 69084773
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-pyridin-3-ylurea
CID 67150538
(E)-N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(1H-imidazol-5-yl)prop-2-enamide
CID 67150506
1-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-3-(2-chlorophenyl)urea
CID 67150563
N-[(3S,4R)-4-cyclopropyl-1-pyrimidin-2-ylpyrrolidin-3-yl]-4-morpholin-4-ylbutanamide
CID 133127945

Frequently Asked Questions

What is the IUPAC name of 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]-4-morpholin-4-ylbutanamide?
The IUPAC name of 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]-4-morpholin-4-ylbutanamide (CID 70962841) is 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]-4-morpholin-4-ylbutanamide.
What is the SMILES notation for 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]-4-morpholin-4-ylbutanamide?
The canonical SMILES for 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]-4-morpholin-4-ylbutanamide is O=C(CCCN1CCOCC1)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@@H]2[C@H](C3C=CC=CC3)Nc3ccccc3[C@@H]21.
What is the InChIKey of 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]-4-morpholin-4-ylbutanamide?
The InChIKey is QNKMUVDVPBHUFR-AIGSJVELSA-N. The full InChI is InChI=1S/C32H44N4O3/c37-29(15-8-17-35-19-21-39-22-20-35)33-28-14-7-5-12-25(28)32(38)36-18-16-26-30(23-9-2-1-3-10-23)34-27-13-6-4-11-24(27)31(26)36/h1-4,6,9,11,13,23,25-26,28,30-31,34H,5,7-8,10,12,14-22H2,(H,33,37)/t23?,25-,26+,28+,30-,31-/m0/s1.
What are the key properties of 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]-4-morpholin-4-ylbutanamide?
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]-4-morpholin-4-ylbutanamide has a molecular weight of 532.73 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-morpholin-4-ylbutanamide is sourced from PubChem (CID 70962841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).