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

C30H31N5O3 — CID 70872677

IUPACN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)c1ccc(NC(C)C)nc1
InChIInChI=1S/C30H31N5O3/c1-19(2)33-27-9-7-23(17-32-27)28(36)34-26-15-22(6-4-20(26)3)29(37)35-12-10-30(11-13-35)25-8-5-21(16-31)14-24(25)18-38-30/h4-9,14-15,17,19H,10-13,18H2,1-3H3,(H,32,33)(H,34,36)
InChIKeyOVPGMPQPUSZNJT-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.00
Rot. Bonds5

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

N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (PubChem CID 70872677) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
PubChem CID70872677
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC NameN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)c1ccc(NC(C)C)nc1
InChIInChI=1S/C30H31N5O3/c1-19(2)33-27-9-7-23(17-32-27)28(36)34-26-15-22(6-4-20(26)3)29(37)35-12-10-30(11-13-35)25-8-5-21(16-31)14-24(25)18-38-30/h4-9,14-15,17,19H,10-13,18H2,1-3H3,(H,32,33)(H,34,36)
InChIKeyOVPGMPQPUSZNJT-UHFFFAOYSA-N
XLogP5.00
TPSA107.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(propan-2-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide (CID 70872677) is N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide is Cc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)c1ccc(NC(C)C)nc1.
What is the InChIKey of N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?
The InChIKey is OVPGMPQPUSZNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-19(2)33-27-9-7-23(17-32-27)28(36)34-26-15-22(6-4-20(26)3)29(37)35-12-10-30(11-13-35)25-8-5-21(16-31)14-24(25)18-38-30/h4-9,14-15,17,19H,10-13,18H2,1-3H3,(H,32,33)(H,34,36).
What are the key properties of N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide?
N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(propan-2-ylamino)pyridine-3-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-(propan-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 70872677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).