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

C27H32N4O2 — CID 92740841

IUPAC(3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2nc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCCC1
InChIInChI=1S/C27H32N4O2/c1-19-11-7-8-12-20(19)17-31-25(32)24-29-22-15-9-10-16-23(22)30(24)18-27(31,2)26(33)28-21-13-5-3-4-6-14-21/h7-12,15-16,21H,3-6,13-14,17-18H2,1-2H3,(H,28,33)/t27-/m0/s1
InChIKeyTXKLSOUINYWNNY-MHZLTWQESA-N
MW444.58 g/mol
LogP4.60
Rot. Bonds4

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

(3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92740841) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID92740841
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2nc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCCC1
InChIInChI=1S/C27H32N4O2/c1-19-11-7-8-12-20(19)17-31-25(32)24-29-22-15-9-10-16-23(22)30(24)18-27(31,2)26(33)28-21-13-5-3-4-6-14-21/h7-12,15-16,21H,3-6,13-14,17-18H2,1-2H3,(H,28,33)/t27-/m0/s1
InChIKeyTXKLSOUINYWNNY-MHZLTWQESA-N
XLogP4.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274165
2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757064
(3S)-N-cyclopentyl-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740773
(3S)-2-[(2-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740737
(3S)-N-cyclopentyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740755
2-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757178
(3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740728
N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553647
N-cyclooctyl-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553634
N-cycloheptyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274155
N-cyclopentyl-2-[2-(dimethylamino)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274140
(3R)-N-cyclopentyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704234

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 92740841) is (3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is Cc1ccccc1CN1C(=O)c2nc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCCC1.
What is the InChIKey of (3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is TXKLSOUINYWNNY-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32N4O2/c1-19-11-7-8-12-20(19)17-31-25(32)24-29-22-15-9-10-16-23(22)30(24)18-27(31,2)26(33)28-21-13-5-3-4-6-14-21/h7-12,15-16,21H,3-6,13-14,17-18H2,1-2H3,(H,28,33)/t27-/m0/s1.
What are the key properties of (3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92740841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).