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

C27H33N3O4 — CID 92740215

IUPAC(3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4ccccc4n3C[C@@]2(C)C(=O)NCCCOC(C)C)c1
InChIInChI=1S/C27H33N3O4/c1-19(2)34-14-8-13-28-26(32)27(3)18-29-23-12-6-5-10-21(23)16-24(29)25(31)30(27)17-20-9-7-11-22(15-20)33-4/h5-7,9-12,15-16,19H,8,13-14,17-18H2,1-4H3,(H,28,32)/t27-/m0/s1
InChIKeyILBVHHKLETUYPT-MHZLTWQESA-N
MW463.58 g/mol
LogP4.00
Rot. Bonds9

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

(3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92740215) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92740215
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name(3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4ccccc4n3C[C@@]2(C)C(=O)NCCCOC(C)C)c1
InChIInChI=1S/C27H33N3O4/c1-19(2)34-14-8-13-28-26(32)27(3)18-29-23-12-6-5-10-21(23)16-24(29)25(31)30(27)17-20-9-7-11-22(15-20)33-4/h5-7,9-12,15-16,19H,8,13-14,17-18H2,1-4H3,(H,28,32)/t27-/m0/s1
InChIKeyILBVHHKLETUYPT-MHZLTWQESA-N
XLogP4.00
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(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-(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-2-[(2-methylphenyl)methyl]-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273257
(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
N-cyclopentyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756892
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
(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
(3R)-N-benzyl-2-[(3-chlorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740250
(3R)-N-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dimethyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92735129

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92740215) is (3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1cccc(CN2C(=O)c3cc4ccccc4n3C[C@@]2(C)C(=O)NCCCOC(C)C)c1.
What is the InChIKey of (3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is ILBVHHKLETUYPT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33N3O4/c1-19(2)34-14-8-13-28-26(32)27(3)18-29-23-12-6-5-10-21(23)16-24(29)25(31)30(27)17-20-9-7-11-22(15-20)33-4/h5-7,9-12,15-16,19H,8,13-14,17-18H2,1-4H3,(H,28,32)/t27-/m0/s1.
What are the key properties of (3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92740215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).