N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C29H35N3O3 — CID 46273123

IUPACN-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCCOc1ccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C29H35N3O3/c1-3-35-24-16-14-21(15-17-24)19-32-27(33)26-18-22-10-8-9-13-25(22)31(26)20-29(32,2)28(34)30-23-11-6-4-5-7-12-23/h8-10,13-18,23H,3-7,11-12,19-20H2,1-2H3,(H,30,34)
InChIKeyKNLOPRCOPUGJTA-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.29
Rot. Bonds6

About N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 46273123) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID46273123
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC NameN-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCCOc1ccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NC2CCCCCC2)cc1
InChIInChI=1S/C29H35N3O3/c1-3-35-24-16-14-21(15-17-24)19-32-27(33)26-18-22-10-8-9-13-25(22)31(26)20-29(32,2)28(34)30-23-11-6-4-5-7-12-23/h8-10,13-18,23H,3-7,11-12,19-20H2,1-2H3,(H,30,34)
InChIKeyKNLOPRCOPUGJTA-UHFFFAOYSA-N
XLogP5.29
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-cyclohexyl-3-methyl-1-oxo-2-[(4-propoxyphenyl)methyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92721776
N-cycloheptyl-3-methyl-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 22523330
(3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739843
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739445
(3R)-2-[(4-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704200
N-cyclopentyl-2-(4-ethoxyphenyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756850
(3R)-2-benzyl-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704259
N-cyclopentyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756892
(3R)-N-cycloheptyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704268
N-cycloheptyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273111
(3R)-N-cycloheptyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739922
(3R)-N-cyclohexyl-2-[(3-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739495

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 46273123) is N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CCOc1ccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NC2CCCCCC2)cc1.
What is the InChIKey of N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is KNLOPRCOPUGJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-3-35-24-16-14-21(15-17-24)19-32-27(33)26-18-22-10-8-9-13-25(22)31(26)20-29(32,2)28(34)30-23-11-6-4-5-7-12-23/h8-10,13-18,23H,3-7,11-12,19-20H2,1-2H3,(H,30,34).
What are the key properties of N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 46273123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).