(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

About (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 98749273) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name	(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID	98749273
Molecular Formula	C26H38N4O3
Molecular Weight	454.62 g/mol
Exact Mass	454.29
IUPAC Name	(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILES	CC(C)OCCCN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChI	InChI=1S/C26H38N4O3/c1-17(2)33-15-9-14-30-24(31)23-27-21-11-6-7-13-22(21)29(23)16-26(30,5)25(32)28-20-12-8-10-18(3)19(20)4/h6-7,11,13,17-20H,8-10,12,14-16H2,1-5H3,(H,28,32)/t18-,19-,20+,26+/m0/s1
InChIKey	RZCRLADRQUGKRD-QBKLZVOZSA-N
XLogP	4.01
TPSA	76.46 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	4.01
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-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The IUPAC name of (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 98749273) is (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

What is the SMILES notation for (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The canonical SMILES for (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC(C)OCCCN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C.

What is the InChIKey of (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The InChIKey is RZCRLADRQUGKRD-QBKLZVOZSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-17(2)33-15-9-14-30-24(31)23-27-21-11-6-7-13-22(21)29(23)16-26(30,5)25(32)28-20-12-8-10-18(3)19(20)4/h6-7,11,13,17-20H,8-10,12,14-16H2,1-5H3,(H,28,32)/t18-,19-,20+,26+/m0/s1.

What are the key properties of (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 98749273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).