3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide

C27H33N3O3 — CID 46273257

IUPAC3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NCCCOC(C)C
InChIInChI=1S/C27H33N3O3/c1-19(2)33-15-9-14-28-26(32)27(4)18-29-23-13-8-7-11-21(23)16-24(29)25(31)30(27)17-22-12-6-5-10-20(22)3/h5-8,10-13,16,19H,9,14-15,17-18H2,1-4H3,(H,28,32)
InChIKeyTUIVTLOCWFOQSG-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.30
Rot. Bonds8

About 3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide

3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 46273257) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID46273257
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCc1ccccc1CN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NCCCOC(C)C
InChIInChI=1S/C27H33N3O3/c1-19(2)33-15-9-14-28-26(32)27(4)18-29-23-13-8-7-11-21(23)16-24(29)25(31)30(27)17-22-12-6-5-10-20(22)3/h5-8,10-13,16,19H,9,14-15,17-18H2,1-4H3,(H,28,32)
InChIKeyTUIVTLOCWFOQSG-UHFFFAOYSA-N
XLogP4.30
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273238
(3R)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740238
(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740210
(3R)-3-methyl-N-(3-methylbutyl)-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740091
(3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740224
(3S)-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98224670
(3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740215
3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523457
(3R)-N-cyclopentyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704234
(3R)-N,2-bis[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740147
(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740032
2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756954

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of 3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 46273257) is 3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for 3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for 3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is Cc1ccccc1CN1C(=O)c2cc3ccccc3n2CC1(C)C(=O)NCCCOC(C)C.
What is the InChIKey of 3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is TUIVTLOCWFOQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-19(2)33-15-9-14-28-26(32)27(4)18-29-23-13-8-7-11-21(23)16-24(29)25(31)30(27)17-22-12-6-5-10-20(22)3/h5-8,10-13,16,19H,9,14-15,17-18H2,1-4H3,(H,28,32).
What are the key properties of 3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 46273257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).