3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one

C24H30N4O3 — CID 91207853

IUPAC3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one
SMILESCC12C=CC=CC1C(=O)OC21CCN(C(=O)C2CCN(Cc3ccnnc3)CC2)CC1
InChIInChI=1S/C24H30N4O3/c1-23-8-3-2-4-20(23)22(30)31-24(23)9-14-28(15-10-24)21(29)19-6-12-27(13-7-19)17-18-5-11-25-26-16-18/h2-5,8,11,16,19-20H,6-7,9-10,12-15,17H2,1H3
InChIKeyRRHOPKFSCUUPEA-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.36
Rot. Bonds3

About 3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one

3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 91207853) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one
PubChem CID91207853
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one
SMILESCC12C=CC=CC1C(=O)OC21CCN(C(=O)C2CCN(Cc3ccnnc3)CC2)CC1
InChIInChI=1S/C24H30N4O3/c1-23-8-3-2-4-20(23)22(30)31-24(23)9-14-28(15-10-24)21(29)19-6-12-27(13-7-19)17-18-5-11-25-26-16-18/h2-5,8,11,16,19-20H,6-7,9-10,12-15,17H2,1H3
InChIKeyRRHOPKFSCUUPEA-UHFFFAOYSA-N
XLogP2.36
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-8-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58334992
(4,4-difluoropiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone
CID 155975853
4-[(4-propan-2-ylpiperidin-1-yl)methyl]pyridazine
CID 166142491
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-spiro[1,3-dihydroindene-2,4'-piperidine]-1'-ylmethanone
CID 58335010
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10180603
[4-(5-methyl-2-methylsulfanylbenzimidazol-1-yl)piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 142821019
1-[4-(pyridazin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 163363652
[4-[2-(5-methyl-4,5-dihydro-1,2-oxazol-3-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[1-(pyridazin-4-ylmethyl)piperidin-4-yl]methanone
CID 89245233
[1-[(4-methylphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 883903
(4-methylpiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone;oxalic acid
CID 126468803
1-[1-[(2-amino-4-pyridinyl)methyl]piperidine-4-carbonyl]-4-(cyclohexylamino)piperidine-4-carboxamide;ethane
CID 143382692
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588

Frequently Asked Questions

What is the IUPAC name of 3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one (CID 91207853) is 3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one is CC12C=CC=CC1C(=O)OC21CCN(C(=O)C2CCN(Cc3ccnnc3)CC2)CC1.
What is the InChIKey of 3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is RRHOPKFSCUUPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-23-8-3-2-4-20(23)22(30)31-24(23)9-14-28(15-10-24)21(29)19-6-12-27(13-7-19)17-18-5-11-25-26-16-18/h2-5,8,11,16,19-20H,6-7,9-10,12-15,17H2,1H3.
What are the key properties of 3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one?
3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 422.53 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3a-methyl-1'-[1-(pyridazin-4-ylmethyl)piperidine-4-carbonyl]spiro[7aH-2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 91207853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).