N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide

C27H30N4O3 — CID 110202249

IUPACN-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide
SMILESO=C1CC(c2ccccc2)N(C(=O)CNC(=O)c2nccc3ccccc23)CCCCCCN1
InChIInChI=1S/C27H30N4O3/c32-24-18-23(21-11-4-3-5-12-21)31(17-9-2-1-8-15-28-24)25(33)19-30-27(34)26-22-13-7-6-10-20(22)14-16-29-26/h3-7,10-14,16,23H,1-2,8-9,15,17-19H2,(H,28,32)(H,30,34)
InChIKeyLJPZOTCBGQDTSE-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.61
Rot. Bonds4

About N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide

N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide (PubChem CID 110202249) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide
PubChem CID110202249
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide
SMILESO=C1CC(c2ccccc2)N(C(=O)CNC(=O)c2nccc3ccccc23)CCCCCCN1
InChIInChI=1S/C27H30N4O3/c32-24-18-23(21-11-4-3-5-12-21)31(17-9-2-1-8-15-28-24)25(33)19-30-27(34)26-22-13-7-6-10-20(22)14-16-29-26/h3-7,10-14,16,23H,1-2,8-9,15,17-19H2,(H,28,32)(H,30,34)
InChIKeyLJPZOTCBGQDTSE-UHFFFAOYSA-N
XLogP3.61
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-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-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide (CID 110202249) is N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide is O=C1CC(c2ccccc2)N(C(=O)CNC(=O)c2nccc3ccccc23)CCCCCCN1.
What is the InChIKey of N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide?
The InChIKey is LJPZOTCBGQDTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-24-18-23(21-11-4-3-5-12-21)31(17-9-2-1-8-15-28-24)25(33)19-30-27(34)26-22-13-7-6-10-20(22)14-16-29-26/h3-7,10-14,16,23H,1-2,8-9,15,17-19H2,(H,28,32)(H,30,34).
What are the key properties of N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide?
N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazacycloundec-1-yl)ethyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 110202249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).