(3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C29H42N4O2 — CID 92704112

IUPAC(3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESC[C@@H]1CCC[C@H](C)N1CCCN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCC1
InChIInChI=1S/C29H42N4O2/c1-21-11-9-12-22(2)31(21)17-10-18-33-27(34)26-19-23-13-7-8-16-25(23)32(26)20-29(33,3)28(35)30-24-14-5-4-6-15-24/h7-8,13,16,19,21-22,24H,4-6,9-12,14-15,17-18,20H2,1-3H3,(H,30,35)/t21-,22+,29-/m0/s1
InChIKeyWOCXAGNYWXPBCP-KERYWQKISA-N
MW478.68 g/mol
LogP4.96
Rot. Bonds6

About (3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92704112) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92704112
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC Name(3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESC[C@@H]1CCC[C@H](C)N1CCCN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCC1
InChIInChI=1S/C29H42N4O2/c1-21-11-9-12-22(2)31(21)17-10-18-33-27(34)26-19-23-13-7-8-16-25(23)32(26)20-29(33,3)28(35)30-24-14-5-4-6-15-24/h7-8,13,16,19,21-22,24H,4-6,9-12,14-15,17-18,20H2,1-3H3,(H,30,35)/t21-,22+,29-/m0/s1
InChIKeyWOCXAGNYWXPBCP-KERYWQKISA-N
XLogP4.96
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide with MolForge

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Related Compounds

2-butyl-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756930
N-cycloheptyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273111
(3R)-N-cycloheptyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739922
(3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704109
(3S)-N-cycloheptyl-2-(3-methoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739929
(3S)-N-cyclohexyl-2-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704104
N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523330
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739445
(3S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739448
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704200
(3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739468
N-cyclooctyl-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523387

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92704112) is (3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is C[C@@H]1CCC[C@H](C)N1CCCN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCC1.
What is the InChIKey of (3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is WOCXAGNYWXPBCP-KERYWQKISA-N. The full InChI is InChI=1S/C29H42N4O2/c1-21-11-9-12-22(2)31(21)17-10-18-33-27(34)26-19-23-13-7-8-16-25(23)32(26)20-29(33,3)28(35)30-24-14-5-4-6-15-24/h7-8,13,16,19,21-22,24H,4-6,9-12,14-15,17-18,20H2,1-3H3,(H,30,35)/t21-,22+,29-/m0/s1.
What are the key properties of (3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 478.68 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclohexyl-2-[3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92704112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).