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

C29H36N4O3 — CID 92740843

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

(3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92740843) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
• PubChem CID: 92740843
• Molecular Formula: C29H36N4O3
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.28
• IUPAC Name: (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
• SMILES: CC(C)Oc1ccc(CN2C(=O)c3nc4ccccc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1
• InChI: InChI=1S/C29H36N4O3/c1-20(2)36-23-16-14-21(15-17-23)18-33-27(34)26-31-24-12-8-9-13-25(24)32(26)19-29(33,3)28(35)30-22-10-6-4-5-7-11-22/h8-9,12-17,20,22H,4-7,10-11,18-19H2,1-3H3,(H,30,35)/t29-/m0/s1
• InChIKey: UUTMFSMUEAVAIC-LJAQVGFWSA-N
• XLogP: 5.08
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?

The IUPAC name of (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 92740843) is (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

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

The canonical SMILES for (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC(C)Oc1ccc(CN2C(=O)c3nc4ccccc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1.

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

The InChIKey is UUTMFSMUEAVAIC-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-20(2)36-23-16-14-21(15-17-23)18-33-27(34)26-31-24-12-8-9-13-25(24)32(26)19-29(33,3)28(35)30-22-10-6-4-5-7-11-22/h8-9,12-17,20,22H,4-7,10-11,18-19H2,1-3H3,(H,30,35)/t29-/m0/s1.

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

(3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cycloheptyl-3-methyl-1-oxo-2-[(4-propan-2-yloxyphenyl)methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92740843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).