(5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one

C20H27N3O2 — CID 98896975

IUPAC(5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
SMILESC=CCCC(=O)N1CCC[C@@]2(CC1)CCN(Cc1ccncc1)C2=O
InChIInChI=1S/C20H27N3O2/c1-2-3-5-18(24)22-13-4-8-20(9-14-22)10-15-23(19(20)25)16-17-6-11-21-12-7-17/h2,6-7,11-12H,1,3-5,8-10,13-16H2/t20-/m1/s1
InChIKeyQYSXFMOVHZMFQJ-HXUWFJFHSA-N
MW341.45 g/mol
LogP2.78
Rot. Bonds5

About (5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one

(5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one (PubChem CID 98896975) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one.

Molecular Properties

Compound Name(5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
PubChem CID98896975
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
SMILESC=CCCC(=O)N1CCC[C@@]2(CC1)CCN(Cc1ccncc1)C2=O
InChIInChI=1S/C20H27N3O2/c1-2-3-5-18(24)22-13-4-8-20(9-14-22)10-15-23(19(20)25)16-17-6-11-21-12-7-17/h2,6-7,11-12H,1,3-5,8-10,13-16H2/t20-/m1/s1
InChIKeyQYSXFMOVHZMFQJ-HXUWFJFHSA-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

(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-[2-(1-hydroxycyclobutyl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 155870133
9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98896397
(5R)-9-(furan-2-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98896827
9-[2-(1-methoxycyclobutyl)acetyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 155880057
N,N-dimethyl-1-oxo-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decane-9-carboxamide
CID 131649044
9-(1H-pyrazole-5-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131685889
(5S)-1-oxo-N-propan-2-yl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decane-9-carboxamide
CID 97490201
9-(3-methylcyclobutanecarbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-1-one
CID 131686866
9-(pyridazine-4-carbonyl)-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 131641976
(5R)-2,9-bis(pyridin-4-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one
CID 97371955

Frequently Asked Questions

What is the IUPAC name of (5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
The IUPAC name of (5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one (CID 98896975) is (5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one.
What is the SMILES notation for (5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
The canonical SMILES for (5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one is C=CCCC(=O)N1CCC[C@@]2(CC1)CCN(Cc1ccncc1)C2=O.
What is the InChIKey of (5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
The InChIKey is QYSXFMOVHZMFQJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-2-3-5-18(24)22-13-4-8-20(9-14-22)10-15-23(19(20)25)16-17-6-11-21-12-7-17/h2,6-7,11-12H,1,3-5,8-10,13-16H2/t20-/m1/s1.
What are the key properties of (5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one?
(5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-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 (5S)-9-pent-4-enoyl-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[4.6]undecan-1-one is sourced from PubChem (CID 98896975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).