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

C27H31N3O4 — CID 50756944

IUPACN-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NC2CCCC2)c1OC
InChIInChI=1S/C27H31N3O4/c1-27(26(32)28-20-11-5-6-12-20)17-29-21-13-7-4-9-18(21)15-22(29)25(31)30(27)16-19-10-8-14-23(33-2)24(19)34-3/h4,7-10,13-15,20H,5-6,11-12,16-17H2,1-3H3,(H,28,32)
InChIKeyZECDDDWOKJQBPF-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.13
Rot. Bonds6

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

N-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 50756944) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is N-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
PubChem CID50756944
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
SMILESCOc1cccc(CN2C(=O)c3cc4ccccc4n3CC2(C)C(=O)NC2CCCC2)c1OC
InChIInChI=1S/C27H31N3O4/c1-27(26(32)28-20-11-5-6-12-20)17-29-21-13-7-4-9-18(21)15-22(29)25(31)30(27)16-19-10-8-14-23(33-2)24(19)34-3/h4,7-10,13-15,20H,5-6,11-12,16-17H2,1-3H3,(H,28,32)
InChIKeyZECDDDWOKJQBPF-UHFFFAOYSA-N
XLogP4.13
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The IUPAC name of N-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 50756944) is N-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.
What is the SMILES notation for N-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The canonical SMILES for N-cyclopentyl-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)NC2CCCC2)c1OC.
What is the InChIKey of N-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
The InChIKey is ZECDDDWOKJQBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-27(26(32)28-20-11-5-6-12-20)17-29-21-13-7-4-9-18(21)15-22(29)25(31)30(27)16-19-10-8-14-23(33-2)24(19)34-3/h4,7-10,13-15,20H,5-6,11-12,16-17H2,1-3H3,(H,28,32).
What are the key properties of N-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?
N-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 461.56 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(2,3-dimethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 50756944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).