(5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one

C19H27N3O — CID 97375597

IUPAC(5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
SMILESC=CCN1C(=O)CC[C@]12CCCN(Cc1ccncc1)[C@H]2CC
InChIInChI=1S/C19H27N3O/c1-3-13-22-18(23)6-10-19(22)9-5-14-21(17(19)4-2)15-16-7-11-20-12-8-16/h3,7-8,11-12,17H,1,4-6,9-10,13-15H2,2H3/t17-,19-/m0/s1
InChIKeyVMSJAPHIEBKXMP-HKUYNNGSSA-N
MW313.44 g/mol
LogP3.00
Rot. Bonds5

About (5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one

(5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one (PubChem CID 97375597) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is (5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
PubChem CID97375597
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name(5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one
SMILESC=CCN1C(=O)CC[C@]12CCCN(Cc1ccncc1)[C@H]2CC
InChIInChI=1S/C19H27N3O/c1-3-13-22-18(23)6-10-19(22)9-5-14-21(17(19)4-2)15-16-7-11-20-12-8-16/h3,7-8,11-12,17H,1,4-6,9-10,13-15H2,2H3/t17-,19-/m0/s1
InChIKeyVMSJAPHIEBKXMP-HKUYNNGSSA-N
XLogP3.00
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of (5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one (CID 97375597) is (5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one is C=CCN1C(=O)CC[C@]12CCCN(Cc1ccncc1)[C@H]2CC.
What is the InChIKey of (5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one?
The InChIKey is VMSJAPHIEBKXMP-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H27N3O/c1-3-13-22-18(23)6-10-19(22)9-5-14-21(17(19)4-2)15-16-7-11-20-12-8-16/h3,7-8,11-12,17H,1,4-6,9-10,13-15H2,2H3/t17-,19-/m0/s1.
What are the key properties of (5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one?
(5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one has a molecular weight of 313.44 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-ethyl-1-prop-2-enyl-9-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 97375597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).