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

C24H33N3O4 — CID 92886502

IUPAC(3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC[C@H]1CCCO1)N(CCC(C)C)C3=O
InChIInChI=1S/C24H33N3O4/c1-16(2)9-10-27-22(28)21-12-17-7-8-18(30-4)13-20(17)26(21)15-24(27,3)23(29)25-14-19-6-5-11-31-19/h7-8,12-13,16,19H,5-6,9-11,14-15H2,1-4H3,(H,25,29)/t19-,24+/m1/s1
InChIKeyRQISWIRINUQANH-DVECYGJZSA-N
MW427.55 g/mol
LogP3.21
Rot. Bonds7

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

(3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92886502) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is (3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92886502
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name(3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC[C@H]1CCCO1)N(CCC(C)C)C3=O
InChIInChI=1S/C24H33N3O4/c1-16(2)9-10-27-22(28)21-12-17-7-8-18(30-4)13-20(17)26(21)15-24(27,3)23(29)25-14-19-6-5-11-31-19/h7-8,12-13,16,19H,5-6,9-11,14-15H2,1-4H3,(H,25,29)/t19-,24+/m1/s1
InChIKeyRQISWIRINUQANH-DVECYGJZSA-N
XLogP3.21
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(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
2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22553234
(3S)-10-acetamido-8-methoxy-3-methyl-N-(3-methylbutyl)-1-oxo-2-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92741715
(3S)-2-butyl-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739552
2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273189
N-cyclopentyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756953
(3R)-N-benzyl-3-methyl-2-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740266
(3R)-N-cycloheptyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704268
(3R)-N-cyclohexyl-2-(3-ethoxypropyl)-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739549
2-butan-2-yl-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523223
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

Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (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) is (3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-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(CCC(C)C)C3=O.
What is the InChIKey of (3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is RQISWIRINUQANH-DVECYGJZSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-16(2)9-10-27-22(28)21-12-17-7-8-18(30-4)13-20(17)26(21)15-24(27,3)23(29)25-14-19-6-5-11-31-19/h7-8,12-13,16,19H,5-6,9-11,14-15H2,1-4H3,(H,25,29)/t19-,24+/m1/s1.
What are the key properties of (3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 3.21, 7 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-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92886502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).