(3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide

C27H31N3O4 — CID 92740358

IUPAC(3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(C)cc1)C3=O
InChIInChI=1S/C27H31N3O4/c1-18-6-8-19(9-7-18)16-30-25(31)24-13-20-10-11-21(33-3)14-23(20)29(24)17-27(30,2)26(32)28-15-22-5-4-12-34-22/h6-11,13-14,22H,4-5,12,15-17H2,1-3H3,(H,28,32)/t22-,27-/m0/s1
InChIKeyFJEAJMADQLKMHK-CUNXSJBXSA-N
MW461.56 g/mol
LogP3.67
Rot. Bonds6

About (3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92740358) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92740358
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(C)cc1)C3=O
InChIInChI=1S/C27H31N3O4/c1-18-6-8-19(9-7-18)16-30-25(31)24-13-20-10-11-21(33-3)14-23(20)29(24)17-27(30,2)26(32)28-15-22-5-4-12-34-22/h6-11,13-14,22H,4-5,12,15-17H2,1-3H3,(H,28,32)/t22-,27-/m0/s1
InChIKeyFJEAJMADQLKMHK-CUNXSJBXSA-N
XLogP3.67
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide with MolForge

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Related Compounds

2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22553234
(3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704858
(3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92886502
(3R)-2-[(4-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704263
(3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 93265861
10-[(4-chlorophenyl)methyl]-11-methyl-9-oxo-N-(oxolan-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 11640769
(3R)-N-cycloheptyl-7-methoxy-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92720679
(3R)-N-cyclopentyl-7-methoxy-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739833
2-[(2-chlorophenyl)methyl]-N-cyclopentyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273062
N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523330
N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523437
(3S)-2-butyl-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739552

Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92740358) is (3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(C)cc1)C3=O.
What is the InChIKey of (3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is FJEAJMADQLKMHK-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-18-6-8-19(9-7-18)16-30-25(31)24-13-20-10-11-21(33-3)14-23(20)29(24)17-27(30,2)26(32)28-15-22-5-4-12-34-22/h6-11,13-14,22H,4-5,12,15-17H2,1-3H3,(H,28,32)/t22-,27-/m0/s1.
What are the key properties of (3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92740358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).