9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C20H27N3O2 — CID 98896397

IUPAC9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCCC(=O)N1CCC2(CCC(=O)N(Cc3ccncc3)C2)CC1
InChIInChI=1S/C20H27N3O2/c1-2-3-4-18(24)22-13-9-20(10-14-22)8-5-19(25)23(16-20)15-17-6-11-21-12-7-17/h2,6-7,11-12H,1,3-5,8-10,13-16H2
InChIKeyZYHXNVOLRTXAMY-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.78
Rot. Bonds5

About 9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 98896397) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID98896397
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESC=CCCC(=O)N1CCC2(CCC(=O)N(Cc3ccncc3)C2)CC1
InChIInChI=1S/C20H27N3O2/c1-2-3-4-18(24)22-13-9-20(10-14-22)8-5-19(25)23(16-20)15-17-6-11-21-12-7-17/h2,6-7,11-12H,1,3-5,8-10,13-16H2
InChIKeyZYHXNVOLRTXAMY-UHFFFAOYSA-N
XLogP2.78
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(2-morpholin-4-ylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72896232
(5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98896975
2-[3-oxo-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
CID 86284128
9-[2-(2-oxopyrimidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72850315
9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72839599
3-oxo-N-propyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 72877044
9-(3-hydroxypyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72872797
9-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72905211
8-(3-methylbut-2-enoyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98894942
formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155870326
9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72892521
9-(4-methyl-1,3-thiazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72940356

Frequently Asked Questions

What is the IUPAC name of 9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 98896397) is 9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is C=CCCC(=O)N1CCC2(CCC(=O)N(Cc3ccncc3)C2)CC1.
What is the InChIKey of 9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZYHXNVOLRTXAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-2-3-4-18(24)22-13-9-20(10-14-22)8-5-19(25)23(16-20)15-17-6-11-21-12-7-17/h2,6-7,11-12H,1,3-5,8-10,13-16H2.
What are the key properties of 9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 341.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 98896397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).