N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide

C33H36ClN7O4 — CID 66576220

IUPACN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCN(C)C(=O)C5C4)c4ccc(Cl)cc34)cc2)c1C
InChIInChI=1S/C33H36ClN7O4/c1-4-5-30(42)26-17-35-41(21(26)2)24-9-7-23(8-10-24)36-32(44)27-18-40(28-11-6-22(34)16-25(27)28)20-31(43)39-15-14-38-13-12-37(3)33(45)29(38)19-39/h6-11,16-18,29H,4-5,12-15,19-20H2,1-3H3,(H,36,44)
InChIKeyQFIIXHNSRPKHPY-UHFFFAOYSA-N
MW630.15 g/mol
LogP4.01
Rot. Bonds8

About N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide

N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide (PubChem CID 66576220) has the molecular formula C33H36ClN7O4 and a molecular weight of 630.15 g/mol. Its IUPAC name is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide
PubChem CID66576220
Molecular FormulaC33H36ClN7O4
Molecular Weight630.15 g/mol
Exact Mass629.25
IUPAC NameN-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide
SMILESCCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCN(C)C(=O)C5C4)c4ccc(Cl)cc34)cc2)c1C
InChIInChI=1S/C33H36ClN7O4/c1-4-5-30(42)26-17-35-41(21(26)2)24-9-7-23(8-10-24)36-32(44)27-18-40(28-11-6-22(34)16-25(27)28)20-31(43)39-15-14-38-13-12-37(3)33(45)29(38)19-39/h6-11,16-18,29H,4-5,12-15,19-20H2,1-3H3,(H,36,44)
InChIKeyQFIIXHNSRPKHPY-UHFFFAOYSA-N
XLogP4.01
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.15
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide (CID 66576220) is N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide is CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN5CCN(C)C(=O)C5C4)c4ccc(Cl)cc34)cc2)c1C.
What is the InChIKey of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide?
The InChIKey is QFIIXHNSRPKHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClN7O4/c1-4-5-30(42)26-17-35-41(21(26)2)24-9-7-23(8-10-24)36-32(44)27-18-40(28-11-6-22(34)16-25(27)28)20-31(43)39-15-14-38-13-12-37(3)33(45)29(38)19-39/h6-11,16-18,29H,4-5,12-15,19-20H2,1-3H3,(H,36,44).
What are the key properties of N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide?
N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide has a molecular weight of 630.15 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-5-methylpyrazol-1-yl)phenyl]-5-chloro-1-[2-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 66576220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).