(3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C28H26BrN3O3 — CID 98225428

IUPAC(3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(Br)cc1CN1C(=O)c2cc3ccccc3n2C[C@]1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C28H26BrN3O3/c1-28(27(34)30-16-19-8-4-3-5-9-19)18-31-23-11-7-6-10-20(23)15-24(31)26(33)32(28)17-21-14-22(29)12-13-25(21)35-2/h3-15H,16-18H2,1-2H3,(H,30,34)/t28-/m1/s1
InChIKeyJWAKXVKUPWAZJX-MUUNZHRXSA-N
MW532.44 g/mol
LogP5.14
Rot. Bonds6

About (3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

(3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 98225428) has the molecular formula C28H26BrN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is (3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID98225428
Molecular FormulaC28H26BrN3O3
Molecular Weight532.44 g/mol
Exact Mass531.12
IUPAC Name(3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(Br)cc1CN1C(=O)c2cc3ccccc3n2C[C@]1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C28H26BrN3O3/c1-28(27(34)30-16-19-8-4-3-5-9-19)18-31-23-11-7-6-10-20(23)15-24(31)26(33)32(28)17-21-14-22(29)12-13-25(21)35-2/h3-15H,16-18H2,1-2H3,(H,30,34)/t28-/m1/s1
InChIKeyJWAKXVKUPWAZJX-MUUNZHRXSA-N
XLogP5.14
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98225429
(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
(3R)-N,2-bis[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740147
(3R)-N-benzyl-2-[(2-chlorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740254
2-[(2-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273206
(3R)-N-benzyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704851
(3R)-N-benzyl-2-[(3-chlorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740250
N-benzyl-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273132
(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740135
N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273213
(3R)-2-ethyl-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740158
(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-2-(thiophen-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740153

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 98225428) is (3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc(Br)cc1CN1C(=O)c2cc3ccccc3n2C[C@]1(C)C(=O)NCc1ccccc1.
What is the InChIKey of (3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is JWAKXVKUPWAZJX-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H26BrN3O3/c1-28(27(34)30-16-19-8-4-3-5-9-19)18-31-23-11-7-6-10-20(23)15-24(31)26(33)32(28)17-21-14-22(29)12-13-25(21)35-2/h3-15H,16-18H2,1-2H3,(H,30,34)/t28-/m1/s1.
What are the key properties of (3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 532.44 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 98225428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).