N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide

C27H33N3O4 — CID 11634052

IUPACN-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide
SMILESCN(CCN1CCCCC1)C(=O)C1CCC2(CC1)OC(=O)c1cc(Oc3ccccn3)ccc12
InChIInChI=1S/C27H33N3O4/c1-29(17-18-30-15-5-2-6-16-30)25(31)20-10-12-27(13-11-20)23-9-8-21(19-22(23)26(32)34-27)33-24-7-3-4-14-28-24/h3-4,7-9,14,19-20H,2,5-6,10-13,15-18H2,1H3
InChIKeyMPJHPBHNFUYXGF-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.37
Rot. Bonds6

About N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide

N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide (PubChem CID 11634052) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide.

Molecular Properties

Compound NameN-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide
PubChem CID11634052
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide
SMILESCN(CCN1CCCCC1)C(=O)C1CCC2(CC1)OC(=O)c1cc(Oc3ccccn3)ccc12
InChIInChI=1S/C27H33N3O4/c1-29(17-18-30-15-5-2-6-16-30)25(31)20-10-12-27(13-11-20)23-9-8-21(19-22(23)26(32)34-27)33-24-7-3-4-14-28-24/h3-4,7-9,14,19-20H,2,5-6,10-13,15-18H2,1H3
InChIKeyMPJHPBHNFUYXGF-UHFFFAOYSA-N
XLogP4.37
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide?
The IUPAC name of N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide (CID 11634052) is N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide.
What is the SMILES notation for N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide?
The canonical SMILES for N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide is CN(CCN1CCCCC1)C(=O)C1CCC2(CC1)OC(=O)c1cc(Oc3ccccn3)ccc12.
What is the InChIKey of N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide?
The InChIKey is MPJHPBHNFUYXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-29(17-18-30-15-5-2-6-16-30)25(31)20-10-12-27(13-11-20)23-9-8-21(19-22(23)26(32)34-27)33-24-7-3-4-14-28-24/h3-4,7-9,14,19-20H,2,5-6,10-13,15-18H2,1H3.
What are the key properties of N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide?
N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide has a molecular weight of 463.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-oxo-N-(2-piperidin-1-ylethyl)-5-pyridin-2-yloxyspiro[2-benzofuran-1,4'-cyclohexane]-1'-carboxamide is sourced from PubChem (CID 11634052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).