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

C22H24ClN3O2 — CID 72839599

IUPAC9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C(=O)c3cccc(Cl)c3)CC2)CN1Cc1ccncc1
InChIInChI=1S/C22H24ClN3O2/c23-19-3-1-2-18(14-19)21(28)25-12-8-22(9-13-25)7-4-20(27)26(16-22)15-17-5-10-24-11-6-17/h1-3,5-6,10-11,14H,4,7-9,12-13,15-16H2
InChIKeySUWUQXNYSDQRDO-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.78
Rot. Bonds3

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

9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72839599) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72839599
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C1CCC2(CCN(C(=O)c3cccc(Cl)c3)CC2)CN1Cc1ccncc1
InChIInChI=1S/C22H24ClN3O2/c23-19-3-1-2-18(14-19)21(28)25-12-8-22(9-13-25)7-4-20(27)26(16-22)15-17-5-10-24-11-6-17/h1-3,5-6,10-11,14H,4,7-9,12-13,15-16H2
InChIKeySUWUQXNYSDQRDO-UHFFFAOYSA-N
XLogP3.78
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(3-methylbenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72905211
9-(3-hydroxypyridine-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72872797
9-(4-chloro-1-methylpyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72892521
9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98896397
9-(4-methyl-1,3-thiazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72940356
3-oxo-N-propyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 72877044
9-(2-morpholin-4-ylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72896232
9-[2-(2-oxopyrimidin-1-yl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72850315
9-[(2S)-2-pyrazol-1-ylbutanoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97134429
8-(pyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98895861
(6S)-8-(furan-3-carbonyl)-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97121102
2-benzyl-9-(2-ethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72911476

Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72839599) is 9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C1CCC2(CCN(C(=O)c3cccc(Cl)c3)CC2)CN1Cc1ccncc1.
What is the InChIKey of 9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is SUWUQXNYSDQRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c23-19-3-1-2-18(14-19)21(28)25-12-8-22(9-13-25)7-4-20(27)26(16-22)15-17-5-10-24-11-6-17/h1-3,5-6,10-11,14H,4,7-9,12-13,15-16H2.
What are the key properties of 9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 397.91 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorobenzoyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72839599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).