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

C32H43N5O3 — CID 67150590

IUPAC1-[(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
SMILESO=C(NCCCN1CCOCC1)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21
InChIInChI=1S/C32H43N5O3/c38-31(25-12-5-7-14-28(25)35-32(39)33-16-8-17-36-19-21-40-22-20-36)37-18-15-26-29(23-9-2-1-3-10-23)34-27-13-6-4-11-24(27)30(26)37/h1-4,6,9-11,13,25-26,28-30,34H,5,7-8,12,14-22H2,(H2,33,35,39)/t25-,26-,28+,29-,30-/m0/s1
InChIKeyVLPIHCNEYZYRPE-KRVZZJCRSA-N
MW545.73 g/mol
LogP4.32
Rot. Bonds7

About 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

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 (PubChem CID 67150590) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID67150590
Molecular FormulaC32H43N5O3
Molecular Weight545.73 g/mol
Exact Mass545.34
IUPAC Name1-[(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
SMILESO=C(NCCCN1CCOCC1)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21
InChIInChI=1S/C32H43N5O3/c38-31(25-12-5-7-14-28(25)35-32(39)33-16-8-17-36-19-21-40-22-20-36)37-18-15-26-29(23-9-2-1-3-10-23)34-27-13-6-4-11-24(27)30(26)37/h1-4,6,9-11,13,25-26,28-30,34H,5,7-8,12,14-22H2,(H2,33,35,39)/t25-,26-,28+,29-,30-/m0/s1
InChIKeyVLPIHCNEYZYRPE-KRVZZJCRSA-N
XLogP4.32
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCN1CCOCC1)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21.
What is the InChIKey of 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?
The InChIKey is VLPIHCNEYZYRPE-KRVZZJCRSA-N. The full InChI is InChI=1S/C32H43N5O3/c38-31(25-12-5-7-14-28(25)35-32(39)33-16-8-17-36-19-21-40-22-20-36)37-18-15-26-29(23-9-2-1-3-10-23)34-27-13-6-4-11-24(27)30(26)37/h1-4,6,9-11,13,25-26,28-30,34H,5,7-8,12,14-22H2,(H2,33,35,39)/t25-,26-,28+,29-,30-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 545.73 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67150590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).