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

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

(3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 93265868) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is (3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name	(3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID	93265868
Molecular Formula	C32H42N4O3
Molecular Weight	530.71 g/mol
Exact Mass	530.33
IUPAC Name	(3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-3-methyl-2-[(2-methylphenyl)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(Cc1ccccc1C)C3=O
InChI	InChI=1S/C32H42N4O3/c1-22-15-23(2)19-34(18-22)14-8-13-33-31(38)32(4)21-35-28-17-27(39-5)12-11-25(28)16-29(35)30(37)36(32)20-26-10-7-6-9-24(26)3/h6-7,9-12,16-17,22-23H,8,13-15,18-21H2,1-5H3,(H,33,38)/t22-,23-,32+/m0/s1
InChIKey	BFOSJNCUZNSWOS-JDNLVSNKSA-N
XLogP	4.86
TPSA	66.81 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 93265868) is (3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

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

The canonical SMILES for (3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-3-methyl-2-[(2-methylphenyl)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(Cc1ccccc1C)C3=O.

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

The InChIKey is BFOSJNCUZNSWOS-JDNLVSNKSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-22-15-23(2)19-34(18-22)14-8-13-33-31(38)32(4)21-35-28-17-27(39-5)12-11-25(28)16-29(35)30(37)36(32)20-26-10-7-6-9-24(26)3/h6-7,9-12,16-17,22-23H,8,13-15,18-21H2,1-5H3,(H,33,38)/t22-,23-,32+/m0/s1.

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

(3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 93265868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).