(5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one

C19H31N3O2 — CID 97484808

IUPAC(5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one
SMILESCN(C)CCN1C(=O)CC[C@]12CCCN(C(=O)C1CC=CC1)CC2
InChIInChI=1S/C19H31N3O2/c1-20(2)14-15-22-17(23)8-10-19(22)9-5-12-21(13-11-19)18(24)16-6-3-4-7-16/h3-4,16H,5-15H2,1-2H3/t19-/m0/s1
InChIKeyNPTHDVUEJCLEEN-IBGZPJMESA-N
MW333.48 g/mol
LogP1.89
Rot. Bonds4

About (5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one

(5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one (PubChem CID 97484808) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one
PubChem CID97484808
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one
SMILESCN(C)CCN1C(=O)CC[C@]12CCCN(C(=O)C1CC=CC1)CC2
InChIInChI=1S/C19H31N3O2/c1-20(2)14-15-22-17(23)8-10-19(22)9-5-12-21(13-11-19)18(24)16-6-3-4-7-16/h3-4,16H,5-15H2,1-2H3/t19-/m0/s1
InChIKeyNPTHDVUEJCLEEN-IBGZPJMESA-N
XLogP1.89
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.89
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)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one (CID 97484808) is (5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one is CN(C)CCN1C(=O)CC[C@]12CCCN(C(=O)C1CC=CC1)CC2.
What is the InChIKey of (5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is NPTHDVUEJCLEEN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H31N3O2/c1-20(2)14-15-22-17(23)8-10-19(22)9-5-12-21(13-11-19)18(24)16-6-3-4-7-16/h3-4,16H,5-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one?
(5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 333.48 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 97484808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).