(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide

C27H31N3O5 — CID 92740210

IUPAC(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCC(C)OCCCNC(=O)[C@]1(C)Cn2c(cc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H31N3O5/c1-18(2)33-12-6-11-28-26(32)27(3)16-29-21-8-5-4-7-20(21)14-22(29)25(31)30(27)15-19-9-10-23-24(13-19)35-17-34-23/h4-5,7-10,13-14,18H,6,11-12,15-17H2,1-3H3,(H,28,32)/t27-/m0/s1
InChIKeyFYTAFMKFAIDPFD-MHZLTWQESA-N
MW477.56 g/mol
LogP3.72
Rot. Bonds8

About (3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92740210) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92740210
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCC(C)OCCCNC(=O)[C@]1(C)Cn2c(cc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H31N3O5/c1-18(2)33-12-6-11-28-26(32)27(3)16-29-21-8-5-4-7-20(21)14-22(29)25(31)30(27)15-19-9-10-23-24(13-19)35-17-34-23/h4-5,7-10,13-14,18H,6,11-12,15-17H2,1-3H3,(H,28,32)/t27-/m0/s1
InChIKeyFYTAFMKFAIDPFD-MHZLTWQESA-N
XLogP3.72
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-2-(1,3-benzodioxol-5-ylmethyl)-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

2-benzyl-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273238
(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)-2-[(4-ethylphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740238
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-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740215
(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
2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22553251
(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-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739693
2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756856
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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (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) is (3S)-2-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is CC(C)OCCCNC(=O)[C@]1(C)Cn2c(cc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is FYTAFMKFAIDPFD-MHZLTWQESA-N. The full InChI is InChI=1S/C27H31N3O5/c1-18(2)33-12-6-11-28-26(32)27(3)16-29-21-8-5-4-7-20(21)14-22(29)25(31)30(27)15-19-9-10-23-24(13-19)35-17-34-23/h4-5,7-10,13-14,18H,6,11-12,15-17H2,1-3H3,(H,28,32)/t27-/m0/s1.
What are the key properties of (3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-oxo-N-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92740210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).