N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide

C30H39N3O3 — CID 67150632

IUPACN-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide
SMILESO=C(CCCCCO)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21
InChIInChI=1S/C30H39N3O3/c34-20-10-2-5-17-27(35)31-26-16-9-7-14-23(26)30(36)33-19-18-24-28(21-11-3-1-4-12-21)32-25-15-8-6-13-22(25)29(24)33/h1,3-4,6,8,11-13,15,23-24,26,28-29,32,34H,2,5,7,9-10,14,16-20H2,(H,31,35)/t23-,24-,26+,28-,29-/m0/s1
InChIKeyJISAEMNTDPLVER-YVOYMEIZSA-N
MW489.66 g/mol
LogP4.97
Rot. Bonds8

About N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide

N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide (PubChem CID 67150632) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide
PubChem CID67150632
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC NameN-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide
SMILESO=C(CCCCCO)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21
InChIInChI=1S/C30H39N3O3/c34-20-10-2-5-17-27(35)31-26-16-9-7-14-23(26)30(36)33-19-18-24-28(21-11-3-1-4-12-21)32-25-15-8-6-13-22(25)29(24)33/h1,3-4,6,8,11-13,15,23-24,26,28-29,32,34H,2,5,7,9-10,14,16-20H2,(H,31,35)/t23-,24-,26+,28-,29-/m0/s1
InChIKeyJISAEMNTDPLVER-YVOYMEIZSA-N
XLogP4.97
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide?
The IUPAC name of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide (CID 67150632) is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide?
The canonical SMILES for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide is O=C(CCCCCO)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21.
What is the InChIKey of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide?
The InChIKey is JISAEMNTDPLVER-YVOYMEIZSA-N. The full InChI is InChI=1S/C30H39N3O3/c34-20-10-2-5-17-27(35)31-26-16-9-7-14-23(26)30(36)33-19-18-24-28(21-11-3-1-4-12-21)32-25-15-8-6-13-22(25)29(24)33/h1,3-4,6,8,11-13,15,23-24,26,28-29,32,34H,2,5,7,9-10,14,16-20H2,(H,31,35)/t23-,24-,26+,28-,29-/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide?
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide has a molecular weight of 489.66 g/mol, XLogP of 4.97, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-6-hydroxyhexanamide is sourced from PubChem (CID 67150632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).