N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide

C27H28N6O3 — CID 11755085

IUPACN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2ncccc2O)c2ccccc2)CC1
InChIInChI=1S/C27H28N6O3/c1-19-21(9-5-11-29-19)23(18-28)32-13-15-33(16-14-32)25(35)17-22(20-7-3-2-4-8-20)31-27(36)26-24(34)10-6-12-30-26/h2-12,22-23,34H,13-17H2,1H3,(H,31,36)
InChIKeyGRVWQHQUUBLDEM-UHFFFAOYSA-N
MW484.56 g/mol
LogP2.76
Rot. Bonds7

About N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide

N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide (PubChem CID 11755085) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide
PubChem CID11755085
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2ncccc2O)c2ccccc2)CC1
InChIInChI=1S/C27H28N6O3/c1-19-21(9-5-11-29-19)23(18-28)32-13-15-33(16-14-32)25(35)17-22(20-7-3-2-4-8-20)31-27(36)26-24(34)10-6-12-30-26/h2-12,22-23,34H,13-17H2,1H3,(H,31,36)
InChIKeyGRVWQHQUUBLDEM-UHFFFAOYSA-N
XLogP2.76
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide (CID 11755085) is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2ncccc2O)c2ccccc2)CC1.
What is the InChIKey of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is GRVWQHQUUBLDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-19-21(9-5-11-29-19)23(18-28)32-13-15-33(16-14-32)25(35)17-22(20-7-3-2-4-8-20)31-27(36)26-24(34)10-6-12-30-26/h2-12,22-23,34H,13-17H2,1H3,(H,31,36).
What are the key properties of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide?
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 11755085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).