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

C31H33N5O4 — CID 70907806

IUPACN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide
SMILESCOCCN(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCC4(CC3)OCc3cc(C#N)ccc34)ccc2C)cn1
InChIInChI=1S/C31H33N5O4/c1-21-4-6-23(17-27(21)34-29(37)24-7-9-28(33-19-24)35(2)14-15-39-3)30(38)36-12-10-31(11-13-36)26-8-5-22(18-32)16-25(26)20-40-31/h4-9,16-17,19H,10-15,20H2,1-3H3,(H,34,37)
InChIKeyPHUOCWXSHGQVFM-UHFFFAOYSA-N
MW539.64 g/mol
LogP4.26
Rot. Bonds7

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

N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide (PubChem CID 70907806) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide
PubChem CID70907806
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC NameN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide
SMILESCOCCN(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCC4(CC3)OCc3cc(C#N)ccc34)ccc2C)cn1
InChIInChI=1S/C31H33N5O4/c1-21-4-6-23(17-27(21)34-29(37)24-7-9-28(33-19-24)35(2)14-15-39-3)30(38)36-12-10-31(11-13-36)26-8-5-22(18-32)16-25(26)20-40-31/h4-9,16-17,19H,10-15,20H2,1-3H3,(H,34,37)
InChIKeyPHUOCWXSHGQVFM-UHFFFAOYSA-N
XLogP4.26
TPSA107.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.26
H-Bond Donors ≤ 51
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-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide?
The IUPAC name of N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide (CID 70907806) is N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide is COCCN(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCC4(CC3)OCc3cc(C#N)ccc34)ccc2C)cn1.
What is the InChIKey of N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide?
The InChIKey is PHUOCWXSHGQVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-21-4-6-23(17-27(21)34-29(37)24-7-9-28(33-19-24)35(2)14-15-39-3)30(38)36-12-10-31(11-13-36)26-8-5-22(18-32)16-25(26)20-40-31/h4-9,16-17,19H,10-15,20H2,1-3H3,(H,34,37).
What are the key properties of N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide?
N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 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-[2-methoxyethyl(methyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 70907806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).