11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H27N3OS — CID 74579279

IUPAC11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN1CCC(N2CC3CC(C2)c2ccc(-c4cccs4)c(=O)n2C3)CC1
InChIInChI=1S/C21H27N3OS/c1-22-8-6-17(7-9-22)23-12-15-11-16(14-23)19-5-4-18(20-3-2-10-26-20)21(25)24(19)13-15/h2-5,10,15-17H,6-9,11-14H2,1H3
InChIKeyMSCTWVKFALLTQY-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.09
Rot. Bonds2

About 11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 74579279) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is 11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID74579279
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC Name11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN1CCC(N2CC3CC(C2)c2ccc(-c4cccs4)c(=O)n2C3)CC1
InChIInChI=1S/C21H27N3OS/c1-22-8-6-17(7-9-22)23-12-15-11-16(14-23)19-5-4-18(20-3-2-10-26-20)21(25)24(19)13-15/h2-5,10,15-17H,6-9,11-14H2,1H3
InChIKeyMSCTWVKFALLTQY-UHFFFAOYSA-N
XLogP3.09
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9R)-11-(oxan-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163098876
(1R,9R)-11-(1-methylpiperidin-4-yl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796346
(1R,9S)-11-(1-methylpiperidin-4-yl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 28990646
(1R,9R)-11-(1-methylpiperidin-4-yl)-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796984
11-(1-methylpiperidin-4-yl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452287
(1R,9R)-5-(4-methoxyphenyl)-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162796427
(1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885191
6-oxo-N-propan-2-yl-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 78452202
11-(pyridine-4-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133799
(1R,9R)-11-(pyridine-4-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162908750
(1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163169343
N-[(1R,9S)-11-(1-methylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-1-phenylmethanesulfonamide
CID 7051413

Frequently Asked Questions

What is the IUPAC name of 11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 74579279) is 11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN1CCC(N2CC3CC(C2)c2ccc(-c4cccs4)c(=O)n2C3)CC1.
What is the InChIKey of 11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MSCTWVKFALLTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-22-8-6-17(7-9-22)23-12-15-11-16(14-23)19-5-4-18(20-3-2-10-26-20)21(25)24(19)13-15/h2-5,10,15-17H,6-9,11-14H2,1H3.
What are the key properties of 11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 369.53 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 74579279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).