(3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C32H42N4O4 — CID 99762294

About (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

(3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 99762294) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 99762294
• Molecular Formula: C32H42N4O4
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.32
• IUPAC Name: (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1)N(Cc1ccccc1OC)C3=O
• InChI: InChI=1S/C32H42N4O4/c1-22-15-23(2)19-34(18-22)14-8-13-33-31(38)32(3)21-35-27-17-26(39-4)12-11-24(27)16-28(35)30(37)36(32)20-25-9-6-7-10-29(25)40-5/h6-7,9-12,16-17,22-23H,8,13-15,18-21H2,1-5H3,(H,33,38)/t22-,23-,32-/m1/s1
• InChIKey: IMTTWSUYJSHMAS-ULIDOWHDSA-N
• XLogP: 4.56
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 99762294) is (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NCCCN1C[C@H](C)C[C@@H](C)C1)N(Cc1ccccc1OC)C3=O.

What is the InChIKey of (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is IMTTWSUYJSHMAS-ULIDOWHDSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-22-15-23(2)19-34(18-22)14-8-13-33-31(38)32(3)21-35-27-17-26(39-4)12-11-24(27)16-28(35)30(37)36(32)20-25-9-6-7-10-29(25)40-5/h6-7,9-12,16-17,22-23H,8,13-15,18-21H2,1-5H3,(H,33,38)/t22-,23-,32-/m1/s1.

What are the key properties of (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

(3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 546.71 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 99762294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).