(3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C29H43N5O2 — CID 98664793

IUPAC(3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(CCCN2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCCC2)C1
InChIInChI=1S/C29H43N5O2/c1-21-17-22(2)19-32(18-21)15-10-16-34-27(35)26-31-24-13-8-9-14-25(24)33(26)20-29(34,3)28(36)30-23-11-6-4-5-7-12-23/h8-9,13-14,21-23H,4-7,10-12,15-20H2,1-3H3,(H,30,36)/t21-,22+,29-/m1/s1
InChIKeyHSNBAEHROYSCRL-UETOGOEVSA-N
MW493.70 g/mol
LogP4.46
Rot. Bonds6

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

(3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 98664793) has the molecular formula C29H43N5O2 and a molecular weight of 493.70 g/mol. Its IUPAC name is (3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID98664793
Molecular FormulaC29H43N5O2
Molecular Weight493.70 g/mol
Exact Mass493.34
IUPAC Name(3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESC[C@@H]1C[C@H](C)CN(CCCN2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCCC2)C1
InChIInChI=1S/C29H43N5O2/c1-21-17-22(2)19-32(18-21)15-10-16-34-27(35)26-31-24-13-8-9-14-25(24)33(26)20-29(34,3)28(36)30-23-11-6-4-5-7-12-23/h8-9,13-14,21-23H,4-7,10-12,15-20H2,1-3H3,(H,30,36)/t21-,22+,29-/m1/s1
InChIKeyHSNBAEHROYSCRL-UETOGOEVSA-N
XLogP4.46
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-2-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93072914
2-[3-(azepan-1-yl)propyl]-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553624
(3S)-N-cyclopentyl-3-methyl-2-(3-morpholin-4-ylpropyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92886543
(3S)-N-cyclopentyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740755
N-cyclopentyl-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757161
(3R)-N-cyclopentyl-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92886540
N-cyclopentyl-2-[2-(dimethylamino)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274140
(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740488
2-[2-(dimethylamino)ethyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 53298933
3-methyl-2-(3-methylbutyl)-N-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553608
N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274165
(3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740841

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 98664793) is (3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is C[C@@H]1C[C@H](C)CN(CCCN2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCCC2)C1.
What is the InChIKey of (3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is HSNBAEHROYSCRL-UETOGOEVSA-N. The full InChI is InChI=1S/C29H43N5O2/c1-21-17-22(2)19-32(18-21)15-10-16-34-27(35)26-31-24-13-8-9-14-25(24)33(26)20-29(34,3)28(36)30-23-11-6-4-5-7-12-23/h8-9,13-14,21-23H,4-7,10-12,15-20H2,1-3H3,(H,30,36)/t21-,22+,29-/m1/s1.
What are the key properties of (3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 493.70 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cycloheptyl-2-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 98664793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).