8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

C29H29N3O3 — CID 46275269

IUPAC8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)C2(CCN(Cc3ccccc3)CC2)OC1=O
InChIInChI=1S/C29H29N3O3/c1-21-26(27(33)31-25-9-7-22(8-10-25)19-23-11-15-30-16-12-23)29(35-28(21)34)13-17-32(18-14-29)20-24-5-3-2-4-6-24/h2-12,15-16H,13-14,17-20H2,1H3,(H,31,33)
InChIKeyMMFPGAMVSVETOG-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.52
Rot. Bonds6

About 8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 46275269) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound Name8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID46275269
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)C2(CCN(Cc3ccccc3)CC2)OC1=O
InChIInChI=1S/C29H29N3O3/c1-21-26(27(33)31-25-9-7-22(8-10-25)19-23-11-15-30-16-12-23)29(35-28(21)34)13-17-32(18-14-29)20-24-5-3-2-4-6-24/h2-12,15-16H,13-14,17-20H2,1H3,(H,31,33)
InChIKeyMMFPGAMVSVETOG-UHFFFAOYSA-N
XLogP4.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of 8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (CID 46275269) is 8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for 8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for 8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is CC1=C(C(=O)Nc2ccc(Cc3ccncc3)cc2)C2(CCN(Cc3ccccc3)CC2)OC1=O.
What is the InChIKey of 8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is MMFPGAMVSVETOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-21-26(27(33)31-25-9-7-22(8-10-25)19-23-11-15-30-16-12-23)29(35-28(21)34)13-17-32(18-14-29)20-24-5-3-2-4-6-24/h2-12,15-16H,13-14,17-20H2,1H3,(H,31,33).
What are the key properties of 8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-methyl-2-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 46275269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).