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

C30H31N5O4 — CID 70872718

IUPACN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(2-methoxyethylamino)pyridine-3-carboxamide
SMILESCOCCNc1ccc(C(=O)Nc2cc(C(=O)N3CCC4(CC3)OCc3cc(C#N)ccc34)ccc2C)cn1
InChIInChI=1S/C30H31N5O4/c1-20-3-5-22(16-26(20)34-28(36)23-6-8-27(33-18-23)32-11-14-38-2)29(37)35-12-9-30(10-13-35)25-7-4-21(17-31)15-24(25)19-39-30/h3-8,15-16,18H,9-14,19H2,1-2H3,(H,32,33)(H,34,36)
InChIKeyHJLDLRQOVICASL-UHFFFAOYSA-N
MW525.61 g/mol
LogP4.23
Rot. Bonds7

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

N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(2-methoxyethylamino)pyridine-3-carboxamide (PubChem CID 70872718) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(2-methoxyethylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(2-methoxyethylamino)pyridine-3-carboxamide
PubChem CID70872718
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC NameN-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(2-methoxyethylamino)pyridine-3-carboxamide
SMILESCOCCNc1ccc(C(=O)Nc2cc(C(=O)N3CCC4(CC3)OCc3cc(C#N)ccc34)ccc2C)cn1
InChIInChI=1S/C30H31N5O4/c1-20-3-5-22(16-26(20)34-28(36)23-6-8-27(33-18-23)32-11-14-38-2)29(37)35-12-9-30(10-13-35)25-7-4-21(17-31)15-24(25)19-39-30/h3-8,15-16,18H,9-14,19H2,1-2H3,(H,32,33)(H,34,36)
InChIKeyHJLDLRQOVICASL-UHFFFAOYSA-N
XLogP4.23
TPSA116.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-methoxyethylamino)pyridine-3-carboxamide?
The IUPAC name of N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(2-methoxyethylamino)pyridine-3-carboxamide (CID 70872718) is N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(2-methoxyethylamino)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-methoxyethylamino)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(2-methoxyethylamino)pyridine-3-carboxamide is COCCNc1ccc(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-methoxyethylamino)pyridine-3-carboxamide?
The InChIKey is HJLDLRQOVICASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-20-3-5-22(16-26(20)34-28(36)23-6-8-27(33-18-23)32-11-14-38-2)29(37)35-12-9-30(10-13-35)25-7-4-21(17-31)15-24(25)19-39-30/h3-8,15-16,18H,9-14,19H2,1-2H3,(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-(2-methoxyethylamino)pyridine-3-carboxamide?
N-[5-(6-cyanospiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)-2-methylphenyl]-6-(2-methoxyethylamino)pyridine-3-carboxamide has a molecular weight of 525.61 g/mol, XLogP of 4.23, 7 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-(2-methoxyethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 70872718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).