(3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide

C26H28BrN3O4 — CID 92704858

IUPAC(3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1Br)C3=O
InChIInChI=1S/C26H28BrN3O4/c1-26(25(32)28-14-20-7-5-11-34-20)16-29-22-13-19(33-2)10-9-17(22)12-23(29)24(31)30(26)15-18-6-3-4-8-21(18)27/h3-4,6,8-10,12-13,20H,5,7,11,14-16H2,1-2H3,(H,28,32)/t20-,26-/m1/s1
InChIKeyDOFXLQDTMYUFLQ-FQRUVTKNSA-N
MW526.43 g/mol
LogP4.12
Rot. Bonds6

About (3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide

(3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92704858) has the molecular formula C26H28BrN3O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is (3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID92704858
Molecular FormulaC26H28BrN3O4
Molecular Weight526.43 g/mol
Exact Mass525.13
IUPAC Name(3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1Br)C3=O
InChIInChI=1S/C26H28BrN3O4/c1-26(25(32)28-14-20-7-5-11-34-20)16-29-22-13-19(33-2)10-9-17(22)12-23(29)24(31)30(26)15-18-6-3-4-8-21(18)27/h3-4,6,8-10,12-13,20H,5,7,11,14-16H2,1-2H3,(H,28,32)/t20-,26-/m1/s1
InChIKeyDOFXLQDTMYUFLQ-FQRUVTKNSA-N
XLogP4.12
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide with MolForge

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Related Compounds

2-[(3-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-(oxolan-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22553234
(3S)-7-methoxy-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740358
(3S)-7-methoxy-3-methyl-2-(3-methylbutyl)-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92886502
2-[(2-chlorophenyl)methyl]-N-cyclopentyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273062
N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523437
N-cyclopentyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756953
(3R)-N-cycloheptyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704268
(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
10-[(4-chlorophenyl)methyl]-11-methyl-9-oxo-N-(oxolan-2-ylmethyl)-5-oxa-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 11640769
(3R)-N-cycloheptyl-7-methoxy-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92720679
(3R)-N,2-bis[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740147
(3R)-2-[(4-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704263

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92704858) is (3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2cc3n(c2c1)C[C@](C)(C(=O)NC[C@H]1CCCO1)N(Cc1ccccc1Br)C3=O.
What is the InChIKey of (3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is DOFXLQDTMYUFLQ-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H28BrN3O4/c1-26(25(32)28-14-20-7-5-11-34-20)16-29-22-13-19(33-2)10-9-17(22)12-23(29)24(31)30(26)15-18-6-3-4-8-21(18)27/h3-4,6,8-10,12-13,20H,5,7,11,14-16H2,1-2H3,(H,28,32)/t20-,26-/m1/s1.
What are the key properties of (3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 526.43 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2-bromophenyl)methyl]-7-methoxy-3-methyl-1-oxo-N-[[(2R)-oxolan-2-yl]methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92704858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).