(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

C29H43N5O2 — CID 93072914

IUPAC(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
SMILESCC1CCC(NC(=O)[C@]2(C)Cn3c(nc4ccccc43)C(=O)N2CCCN2C[C@@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C29H43N5O2/c1-20-10-12-23(13-11-20)30-28(36)29(4)19-33-25-9-6-5-8-24(25)31-26(33)27(35)34(29)15-7-14-32-17-21(2)16-22(3)18-32/h5-6,8-9,20-23H,7,10-19H2,1-4H3,(H,30,36)/t20?,21-,22-,23?,29-/m0/s1
InChIKeyCUGWCVNIWMPABB-DLOLQDSJSA-N
MW493.70 g/mol
LogP4.31
Rot. Bonds6

About (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

(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 (PubChem CID 93072914) has the molecular formula C29H43N5O2 and a molecular weight of 493.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID93072914
Molecular FormulaC29H43N5O2
Molecular Weight493.70 g/mol
Exact Mass493.34
IUPAC Name(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
SMILESCC1CCC(NC(=O)[C@]2(C)Cn3c(nc4ccccc43)C(=O)N2CCCN2C[C@@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C29H43N5O2/c1-20-10-12-23(13-11-20)30-28(36)29(4)19-33-25-9-6-5-8-24(25)31-26(33)27(35)34(29)15-7-14-32-17-21(2)16-22(3)18-32/h5-6,8-9,20-23H,7,10-19H2,1-4H3,(H,30,36)/t20?,21-,22-,23?,29-/m0/s1
InChIKeyCUGWCVNIWMPABB-DLOLQDSJSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740488
3-methyl-2-(3-methylbutyl)-N-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553608
2-[2-(dimethylamino)ethyl]-3-methyl-N-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 53298933
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-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740755
(3S)-N-cyclopentyl-3-methyl-2-(3-morpholin-4-ylpropyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92886543
3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-(2-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757216
(3S)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[(2S)-2-phenylpropyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740499
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
(3R)-3-methyl-N-(4-methylcyclohexyl)-1-oxo-2-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92886515

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCC(NC(=O)[C@]2(C)Cn3c(nc4ccccc43)C(=O)N2CCCN2C[C@@H](C)C[C@H](C)C2)CC1.
What is the InChIKey of (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?
The InChIKey is CUGWCVNIWMPABB-DLOLQDSJSA-N. The full InChI is InChI=1S/C29H43N5O2/c1-20-10-12-23(13-11-20)30-28(36)29(4)19-33-25-9-6-5-8-24(25)31-26(33)27(35)34(29)15-7-14-32-17-21(2)16-22(3)18-32/h5-6,8-9,20-23H,7,10-19H2,1-4H3,(H,30,36)/t20?,21-,22-,23?,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 493.70 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 93072914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).