9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one

C22H31N3O — CID 98895455

IUPAC9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2ccncc2)CCCC12CCN(C[C@@H]1CC=CCC1)CC2
InChIInChI=1S/C22H31N3O/c26-21-22(9-4-14-25(21)18-20-7-12-23-13-8-20)10-15-24(16-11-22)17-19-5-2-1-3-6-19/h1-2,7-8,12-13,19H,3-6,9-11,14-18H2/t19-/m1/s1
InChIKeyRPKSMPGARQIXJB-LJQANCHMSA-N
MW353.51 g/mol
LogP3.64
Rot. Bonds4

About 9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one

9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 98895455) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID98895455
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
SMILESO=C1N(Cc2ccncc2)CCCC12CCN(C[C@@H]1CC=CCC1)CC2
InChIInChI=1S/C22H31N3O/c26-21-22(9-4-14-25(21)18-20-7-12-23-13-8-20)10-15-24(16-11-22)17-19-5-2-1-3-6-19/h1-2,7-8,12-13,19H,3-6,9-11,14-18H2/t19-/m1/s1
InChIKeyRPKSMPGARQIXJB-LJQANCHMSA-N
XLogP3.64
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.64
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-[[(1R)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 98895454
(5S)-2-(cyclobutylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98895604
2-(oxan-4-ylmethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 98897114
(5R)-2,9-bis(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97371955
9-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131657343
9-(3-methylcyclobutanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131686866
9-[2-(1-hydroxycyclobutyl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 155870133
7-(cyclobutylmethyl)-2-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97472901
(5S)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98896990
(5R)-9-(2-methylsulfanylacetyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98896992
9-(1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131685889
(5S)-9-methylsulfonyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97490225

Frequently Asked Questions

What is the IUPAC name of 9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one (CID 98895455) is 9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2ccncc2)CCCC12CCN(C[C@@H]1CC=CCC1)CC2.
What is the InChIKey of 9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is RPKSMPGARQIXJB-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N3O/c26-21-22(9-4-14-25(21)18-20-7-12-23-13-8-20)10-15-24(16-11-22)17-19-5-2-1-3-6-19/h1-2,7-8,12-13,19H,3-6,9-11,14-18H2/t19-/m1/s1.
What are the key properties of 9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one?
9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 353.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 98895455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).