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

C28H33N3O4 — CID 50756897

IUPACN-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NC2CCCCC2)c1OC
InChIInChI=1S/C28H33N3O4/c1-28(27(33)29-21-12-5-4-6-13-21)18-30-22-14-8-7-10-19(22)16-23(30)26(32)31(28)17-20-11-9-15-24(34-2)25(20)35-3/h7-11,14-16,21H,4-6,12-13,17-18H2,1-3H3,(H,29,33)
InChIKeySIPCSERLFGIKTB-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.52
Rot. Bonds6

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

N-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 50756897) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID50756897
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC NameN-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NC2CCCCC2)c1OC
InChIInChI=1S/C28H33N3O4/c1-28(27(33)29-21-12-5-4-6-13-21)18-30-22-14-8-7-10-19(22)16-23(30)26(32)31(28)17-20-11-9-15-24(34-2)25(20)35-3/h7-11,14-16,21H,4-6,12-13,17-18H2,1-3H3,(H,29,33)
InChIKeySIPCSERLFGIKTB-UHFFFAOYSA-N
XLogP4.52
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of N-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 50756897) is N-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1cccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NC2CCCCC2)c1OC.
What is the InChIKey of N-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is SIPCSERLFGIKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-28(27(33)29-21-12-5-4-6-13-21)18-30-22-14-8-7-10-19(22)16-23(30)26(32)31(28)17-20-11-9-15-24(34-2)25(20)35-3/h7-11,14-16,21H,4-6,12-13,17-18H2,1-3H3,(H,29,33).
What are the key properties of N-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
N-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 50756897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).