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

C29H42N4O2 — CID 92704109

IUPAC(3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCN(CCCN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H42N4O2/c1-29(28(35)30-23-13-5-3-6-14-23)21-32-25-17-10-9-12-22(25)20-26(32)27(34)33(29)19-11-18-31(2)24-15-7-4-8-16-24/h9-10,12,17,20,23-24H,3-8,11,13-16,18-19,21H2,1-2H3,(H,30,35)/t29-/m0/s1
InChIKeyZKCJKRTWSPWVTD-LJAQVGFWSA-N
MW478.68 g/mol
LogP4.96
Rot. Bonds7

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

(3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92704109) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92704109
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC Name(3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCN(CCCN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C29H42N4O2/c1-29(28(35)30-23-13-5-3-6-14-23)21-32-25-17-10-9-12-22(25)20-26(32)27(34)33(29)19-11-18-31(2)24-15-7-4-8-16-24/h9-10,12,17,20,23-24H,3-8,11,13-16,18-19,21H2,1-2H3,(H,30,35)/t29-/m0/s1
InChIKeyZKCJKRTWSPWVTD-LJAQVGFWSA-N
XLogP4.96
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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

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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-cycloheptyl-2-(3-methoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739929
N-cycloheptyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 46272306
N-cyclohexyl-10-[3-[cyclohexyl(methyl)amino]propyl]-11-methyl-9-oxo-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 50756471
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92704109) is (3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CN(CCCN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCC1)C1CCCCC1.
What is the InChIKey of (3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is ZKCJKRTWSPWVTD-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H42N4O2/c1-29(28(35)30-23-13-5-3-6-14-23)21-32-25-17-10-9-12-22(25)20-26(32)27(34)33(29)19-11-18-31(2)24-15-7-4-8-16-24/h9-10,12,17,20,23-24H,3-8,11,13-16,18-19,21H2,1-2H3,(H,30,35)/t29-/m0/s1.
What are the key properties of (3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-N-cyclohexyl-2-[3-[cyclohexyl(methyl)amino]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, 7 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-[cyclohexyl(methyl)amino]propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92704109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).