1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one

C19H29N3O2 — CID 131686245

IUPAC1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one
SMILESC=CCN1CCOCC2(CCN(C(=O)CCc3ccc[nH]3)CC2)C1
InChIInChI=1S/C19H29N3O2/c1-2-10-21-13-14-24-16-19(15-21)7-11-22(12-8-19)18(23)6-5-17-4-3-9-20-17/h2-4,9,20H,1,5-8,10-16H2
InChIKeyUHGMBHYUPUFZLX-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.07
Rot. Bonds5

About 1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one

1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one (PubChem CID 131686245) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one
PubChem CID131686245
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one
SMILESC=CCN1CCOCC2(CCN(C(=O)CCc3ccc[nH]3)CC2)C1
InChIInChI=1S/C19H29N3O2/c1-2-10-21-13-14-24-16-19(15-21)7-11-22(12-8-19)18(23)6-5-17-4-3-9-20-17/h2-4,9,20H,1,5-8,10-16H2
InChIKeyUHGMBHYUPUFZLX-UHFFFAOYSA-N
XLogP2.07
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131696541
1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131691561
1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 131689559
1-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131689474
(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131688296
formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155870326
N-[6-[3-(1H-pyrrol-2-yl)propanoyl]-6-azaspiro[3.4]octan-2-yl]methanesulfonamide
CID 131686063
4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 131690775
1-(2-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-10-yl)-3-phenylpropan-1-one
CID 131644918
1-(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131686532
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 110685207
1-(2,8-diazaspiro[4.5]decan-8-yl)-2-(1H-pyrrol-2-yl)ethanone
CID 115276479

Frequently Asked Questions

What is the IUPAC name of 1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one (CID 131686245) is 1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one is C=CCN1CCOCC2(CCN(C(=O)CCc3ccc[nH]3)CC2)C1.
What is the InChIKey of 1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one?
The InChIKey is UHGMBHYUPUFZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-2-10-21-13-14-24-16-19(15-21)7-11-22(12-8-19)18(23)6-5-17-4-3-9-20-17/h2-4,9,20H,1,5-8,10-16H2.
What are the key properties of 1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one?
1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one has a molecular weight of 331.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 131686245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).