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

C28H35N3O5 — CID 92740224

IUPAC(3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NCCCOC(C)C)c(OC)c1
InChIInChI=1S/C28H35N3O5/c1-19(2)36-14-8-13-29-27(33)28(3)18-30-23-10-7-6-9-20(23)15-24(30)26(32)31(28)17-21-11-12-22(34-4)16-25(21)35-5/h6-7,9-12,15-16,19H,8,13-14,17-18H2,1-5H3,(H,29,33)/t28-/m1/s1
InChIKeyMPHYVBXXFXQIKO-MUUNZHRXSA-N
MW493.60 g/mol
LogP4.00
Rot. Bonds10

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

(3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92740224) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is (3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92740224
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name(3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NCCCOC(C)C)c(OC)c1
InChIInChI=1S/C28H35N3O5/c1-19(2)36-14-8-13-29-27(33)28(3)18-30-23-10-7-6-9-20(23)15-24(30)26(32)31(28)17-21-11-12-22(34-4)16-25(21)35-5/h6-7,9-12,15-16,19H,8,13-14,17-18H2,1-5H3,(H,29,33)/t28-/m1/s1
InChIKeyMPHYVBXXFXQIKO-MUUNZHRXSA-N
XLogP4.00
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide with MolForge

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Related Compounds

(3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740215
(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
3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273257
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
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
2-[2-(2,4-dimethoxyphenyl)ethyl]-3-methyl-N-(3-methylbutyl)-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273189
(3R)-N,2-bis[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740147
(3R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 99762294
(3R)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-7-methoxy-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98471365
2-[(2-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273206

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (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) is (3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc(CN2C(=O)c3cc4ccccc4n3C[C@]2(C)C(=O)NCCCOC(C)C)c(OC)c1.
What is the InChIKey of (3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is MPHYVBXXFXQIKO-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-19(2)36-14-8-13-29-27(33)28(3)18-30-23-10-7-6-9-20(23)15-24(30)26(32)31(28)17-21-11-12-22(34-4)16-25(21)35-5/h6-7,9-12,15-16,19H,8,13-14,17-18H2,1-5H3,(H,29,33)/t28-/m1/s1.
What are the key properties of (3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92740224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).