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

C29H37N3O2 — CID 67150426

IUPACN-[(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
SMILESCC(C)(C)C(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21
InChIInChI=1S/C29H37N3O2/c1-29(2,3)28(34)31-24-16-10-8-14-21(24)27(33)32-18-17-22-25(19-11-5-4-6-12-19)30-23-15-9-7-13-20(23)26(22)32/h4-7,9,11-13,15,21-22,24-26,30H,8,10,14,16-18H2,1-3H3,(H,31,34)/t21-,22-,24+,25-,26-/m0/s1
InChIKeyMIVXLSUASNHJBI-AWTHMBSUSA-N
MW459.63 g/mol
LogP5.46
Rot. Bonds3

About 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

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 (PubChem CID 67150426) has the molecular formula C29H37N3O2 and a molecular weight of 459.63 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]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide
PubChem CID67150426
Molecular FormulaC29H37N3O2
Molecular Weight459.63 g/mol
Exact Mass459.29
IUPAC NameN-[(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
SMILESCC(C)(C)C(=O)N[C@@H]1CCCC[C@@H]1C(=O)N1CC[C@H]2[C@H](c3ccccc3)Nc3ccccc3[C@@H]21
InChIInChI=1S/C29H37N3O2/c1-29(2,3)28(34)31-24-16-10-8-14-21(24)27(33)32-18-17-22-25(19-11-5-4-6-12-19)30-23-15-9-7-13-20(23)26(22)32/h4-7,9,11-13,15,21-22,24-26,30H,8,10,14,16-18H2,1-3H3,(H,31,34)/t21-,22-,24+,25-,26-/m0/s1
InChIKeyMIVXLSUASNHJBI-AWTHMBSUSA-N
XLogP5.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide (CID 67150426) is 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.
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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide is CC(C)(C)C(=O)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]-2,2-dimethylpropanamide?
The InChIKey is MIVXLSUASNHJBI-AWTHMBSUSA-N. The full InChI is InChI=1S/C29H37N3O2/c1-29(2,3)28(34)31-24-16-10-8-14-21(24)27(33)32-18-17-22-25(19-11-5-4-6-12-19)30-23-15-9-7-13-20(23)26(22)32/h4-7,9,11-13,15,21-22,24-26,30H,8,10,14,16-18H2,1-3H3,(H,31,34)/t21-,22-,24+,25-,26-/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]-2,2-dimethylpropanamide?
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 has a molecular weight of 459.63 g/mol, XLogP of 5.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 67150426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).