(3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide

C35H39N3O4 — CID 98280348

IUPAC(3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cc4ccc(OC)cc4n3C[C@]2(C(=O)NC2CCCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C35H39N3O4/c1-41-29-18-15-25(16-19-29)23-38-33(39)32-21-26-17-20-30(42-2)22-31(26)37(32)24-35(38,27-11-7-6-8-12-27)34(40)36-28-13-9-4-3-5-10-14-28/h6-8,11-12,15-22,28H,3-5,9-10,13-14,23-24H2,1-2H3,(H,36,40)/t35-/m1/s1
InChIKeyQRQDXROMNPRSQT-PGUFJCEWSA-N
MW565.71 g/mol
LogP6.44
Rot. Bonds7

About (3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 98280348) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is (3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID98280348
Molecular FormulaC35H39N3O4
Molecular Weight565.71 g/mol
Exact Mass565.29
IUPAC Name(3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cc4ccc(OC)cc4n3C[C@]2(C(=O)NC2CCCCCCC2)c2ccccc2)cc1
InChIInChI=1S/C35H39N3O4/c1-41-29-18-15-25(16-19-29)23-38-33(39)32-21-26-17-20-30(42-2)22-31(26)37(32)24-35(38,27-11-7-6-8-12-27)34(40)36-28-13-9-4-3-5-10-14-28/h6-8,11-12,15-22,28H,3-5,9-10,13-14,23-24H2,1-2H3,(H,36,40)/t35-/m1/s1
InChIKeyQRQDXROMNPRSQT-PGUFJCEWSA-N
XLogP6.44
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 20919189
(3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98221147
(3R)-2-benzyl-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704259
(11R)-N-cyclooctyl-10-[(4-methoxyphenyl)methyl]-9-oxo-11-phenyl-5-thia-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7-triene-11-carboxamide
CID 98269827
(3R)-N-cycloheptyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704268
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-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92720679
(3R)-2-[(4-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704263
(3S)-N-cyclooctyl-2-[(4-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704433
(3R)-N-cyclohexyl-2-[(3-methylphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92706490
(3S)-N-cyclooctyl-2-[(3-fluorophenyl)methyl]-7-methyl-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98280395
(3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739843

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 98280348) is (3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc(CN2C(=O)c3cc4ccc(OC)cc4n3C[C@]2(C(=O)NC2CCCCCCC2)c2ccccc2)cc1.
What is the InChIKey of (3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is QRQDXROMNPRSQT-PGUFJCEWSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-41-29-18-15-25(16-19-29)23-38-33(39)32-21-26-17-20-30(42-2)22-31(26)37(32)24-35(38,27-11-7-6-8-12-27)34(40)36-28-13-9-4-3-5-10-14-28/h6-8,11-12,15-22,28H,3-5,9-10,13-14,23-24H2,1-2H3,(H,36,40)/t35-/m1/s1.
What are the key properties of (3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 565.71 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 98280348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).