N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide

C31H32N6O3 — CID 70907805

IUPACN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C31H32N6O3/c1-21-2-4-23(17-27(21)35-29(38)24-5-7-28(34-19-24)36-14-10-33-11-15-36)30(39)37-12-8-31(9-13-37)26-6-3-22(18-32)16-25(26)20-40-31/h2-7,16-17,19,33H,8-15,20H2,1H3,(H,35,38)
InChIKeyUWHDXPCPBZDLFO-UHFFFAOYSA-N
MW536.64 g/mol
LogP3.59
Rot. Bonds4

About N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide

N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide (PubChem CID 70907805) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide
PubChem CID70907805
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC NameN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C31H32N6O3/c1-21-2-4-23(17-27(21)35-29(38)24-5-7-28(34-19-24)36-14-10-33-11-15-36)30(39)37-12-8-31(9-13-37)26-6-3-22(18-32)16-25(26)20-40-31/h2-7,16-17,19,33H,8-15,20H2,1H3,(H,35,38)
InChIKeyUWHDXPCPBZDLFO-UHFFFAOYSA-N
XLogP3.59
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.64
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide?
The IUPAC name of N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide (CID 70907805) is N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide is Cc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)c1ccc(N2CCNCC2)nc1.
What is the InChIKey of N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide?
The InChIKey is UWHDXPCPBZDLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-21-2-4-23(17-27(21)35-29(38)24-5-7-28(34-19-24)36-14-10-33-11-15-36)30(39)37-12-8-31(9-13-37)26-6-3-22(18-32)16-25(26)20-40-31/h2-7,16-17,19,33H,8-15,20H2,1H3,(H,35,38).
What are the key properties of N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide?
N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide has a molecular weight of 536.64 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide is sourced from PubChem (CID 70907805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).