(3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide

C33H34ClN3O3 — CID 98221147

IUPAC(3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc2cc3n(c2c1)C[C@@](C(=O)NC1CCCCCC1)(c1ccccc1)N(Cc1ccccc1Cl)C3=O
InChIInChI=1S/C33H34ClN3O3/c1-40-27-18-17-23-19-30-31(38)37(21-24-11-9-10-16-28(24)34)33(22-36(30)29(23)20-27,25-12-5-4-6-13-25)32(39)35-26-14-7-2-3-8-15-26/h4-6,9-13,16-20,26H,2-3,7-8,14-15,21-22H2,1H3,(H,35,39)/t33-/m0/s1
InChIKeyDVQYCHHBJDEZOJ-XIFFEERXSA-N
MW556.11 g/mol
LogP6.69
Rot. Bonds6

About (3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide

(3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 98221147) has the molecular formula C33H34ClN3O3 and a molecular weight of 556.11 g/mol. Its IUPAC name is (3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID98221147
Molecular FormulaC33H34ClN3O3
Molecular Weight556.11 g/mol
Exact Mass555.23
IUPAC Name(3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1ccc2cc3n(c2c1)C[C@@](C(=O)NC1CCCCCC1)(c1ccccc1)N(Cc1ccccc1Cl)C3=O
InChIInChI=1S/C33H34ClN3O3/c1-40-27-18-17-23-19-30-31(38)37(21-24-11-9-10-16-28(24)34)33(22-36(30)29(23)20-27,25-12-5-4-6-13-25)32(39)35-26-14-7-2-3-8-15-26/h4-6,9-13,16-20,26H,2-3,7-8,14-15,21-22H2,1H3,(H,35,39)/t33-/m0/s1
InChIKeyDVQYCHHBJDEZOJ-XIFFEERXSA-N
XLogP6.69
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-cyclooctyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98280348
2-[(2-chlorophenyl)methyl]-N-cyclopentyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273062
N-cycloheptyl-2-[(3-fluorophenyl)methyl]-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 20919189
N-cyclooctyl-2-[(2-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523437
(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)-2-[(4-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704263
(3R)-N-cyclopentyl-2-[(2-ethoxyphenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739842
(3R)-N-cycloheptyl-7-methoxy-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92720679
(3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739505

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of (3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 98221147) is (3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for (3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for (3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2cc3n(c2c1)C[C@@](C(=O)NC1CCCCCC1)(c1ccccc1)N(Cc1ccccc1Cl)C3=O.
What is the InChIKey of (3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is DVQYCHHBJDEZOJ-XIFFEERXSA-N. The full InChI is InChI=1S/C33H34ClN3O3/c1-40-27-18-17-23-19-30-31(38)37(21-24-11-9-10-16-28(24)34)33(22-36(30)29(23)20-27,25-12-5-4-6-13-25)32(39)35-26-14-7-2-3-8-15-26/h4-6,9-13,16-20,26H,2-3,7-8,14-15,21-22H2,1H3,(H,35,39)/t33-/m0/s1.
What are the key properties of (3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide?
(3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 556.11 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(2-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-1-oxo-3-phenyl-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 98221147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).