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

C19H31N3O2 — CID 118742377

IUPAC9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one
SMILESCN(C)CCN1C(=O)CCC12CCCN(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
InChIKeyNPTHDVUEJCLEEN-UHFFFAOYSA-N
MW333.48 g/mol
LogP1.89
Rot. Bonds4

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

9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one (PubChem CID 118742377) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one
PubChem CID118742377
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one
SMILESCN(C)CCN1C(=O)CCC12CCCN(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
InChIKeyNPTHDVUEJCLEEN-UHFFFAOYSA-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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Related Compounds

9-(Cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 118742376
Cyclohex-3-en-1-yl-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 132282903
2-Cyclopent-2-en-1-yl-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 45850001
2-[(9S,9aS)-3-oxo-1,2,5,6,9,9a-hexahydropyrrolo[1,2-a]azepin-9-yl]-N,N-dimethylacetamide
CID 53304454
2-Cyclopent-2-en-1-yl-1-(3-pyrrolidin-1-ylazepan-1-yl)ethanone
CID 53594097
Cyclohex-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone
CID 56783401
1-(4-Acetyl-1,4-diazepan-1-yl)-2-cyclopent-2-en-1-ylethanone
CID 60356006
Cyclopent-3-en-1-yl-(3-pyrrolidin-1-ylazepan-1-yl)methanone
CID 72004262
[(1R)-cyclohex-3-en-1-yl]-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95616154
[(1R)-cyclohex-3-en-1-yl]-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95616155
[(1S)-cyclohex-3-en-1-yl]-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95616156
[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95616157

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one (CID 118742377) is 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one is CN(C)CCN1C(=O)CCC12CCCN(C(=O)C1CC=CC1)CC2.
What is the InChIKey of 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is NPTHDVUEJCLEEN-UHFFFAOYSA-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.
What are the key properties of 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one?
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 9-(cyclopent-3-ene-1-carbonyl)-1-[2-(dimethylamino)ethyl]-1,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 118742377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).