7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

C20H27N3O3 — CID 56743339

IUPAC7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESC=CCOc1cccc(C(=O)N2CCC3(CC2)C(=O)NCCCN3C)c1
InChIInChI=1S/C20H27N3O3/c1-3-14-26-17-7-4-6-16(15-17)18(24)23-12-8-20(9-13-23)19(25)21-10-5-11-22(20)2/h3-4,6-7,15H,1,5,8-14H2,2H3,(H,21,25)
InChIKeyCHDFVKBNYJDPKK-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.68
Rot. Bonds4

About 7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one

7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one (PubChem CID 56743339) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one.

Molecular Properties

Compound Name7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
PubChem CID56743339
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
SMILESC=CCOc1cccc(C(=O)N2CCC3(CC2)C(=O)NCCCN3C)c1
InChIInChI=1S/C20H27N3O3/c1-3-14-26-17-7-4-6-16(15-17)18(24)23-12-8-20(9-13-23)19(25)21-10-5-11-22(20)2/h3-4,6-7,15H,1,5,8-14H2,2H3,(H,21,25)
InChIKeyCHDFVKBNYJDPKK-UHFFFAOYSA-N
XLogP1.68
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dimethylquinoxaline-6-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 72839296
(4-methylpiperidin-1-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993266
(3-prop-2-enoxyphenyl)-(4-propyl-1,4-diazepan-1-yl)methanone
CID 131950145
[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 156607304
(5R)-7-propan-2-yl-2-(3-prop-2-enoxybenzoyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97148863
(2,6-dimethylmorpholin-4-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993576
7-methyl-3-(quinoline-8-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56738764
3-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 77078755
ethyl 4-[[(2R)-oxan-2-yl]methyl]-1-(3-prop-2-enoxybenzoyl)piperidine-4-carboxylate
CID 42459916
[3-(4-fluoroanilino)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 24817113
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
(3-ethoxyphenyl)-piperazin-1-ylmethanone
CID 39255484

Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
The IUPAC name of 7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one (CID 56743339) is 7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one.
What is the SMILES notation for 7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
The canonical SMILES for 7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one is C=CCOc1cccc(C(=O)N2CCC3(CC2)C(=O)NCCCN3C)c1.
What is the InChIKey of 7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
The InChIKey is CHDFVKBNYJDPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-3-14-26-17-7-4-6-16(15-17)18(24)23-12-8-20(9-13-23)19(25)21-10-5-11-22(20)2/h3-4,6-7,15H,1,5,8-14H2,2H3,(H,21,25).
What are the key properties of 7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one?
7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one has a molecular weight of 357.45 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-(3-prop-2-enoxybenzoyl)-3,7,11-triazaspiro[5.6]dodecan-12-one is sourced from PubChem (CID 56743339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).