11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C19H26N6O4S — CID 87052644

IUPAC11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CCCN(S(=O)(=O)N2CCCC2)C1)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C19H26N6O4S/c26-18(14-4-3-10-24(12-14)30(28,29)23-8-1-2-9-23)22-11-6-16-15(13-22)19(27)25-17(21-16)5-7-20-25/h5,7,14,20H,1-4,6,8-13H2
InChIKeyMSXIJRPBKSNXAJ-UHFFFAOYSA-N
MW434.52 g/mol
LogP-0.04
Rot. Bonds3

About 11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 87052644) has the molecular formula C19H26N6O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is 11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID87052644
Molecular FormulaC19H26N6O4S
Molecular Weight434.52 g/mol
Exact Mass434.17
IUPAC Name11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C(C1CCCN(S(=O)(=O)N2CCCC2)C1)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C19H26N6O4S/c26-18(14-4-3-10-24(12-14)30(28,29)23-8-1-2-9-23)22-11-6-16-15(13-22)19(27)25-17(21-16)5-7-20-25/h5,7,14,20H,1-4,6,8-13H2
InChIKeyMSXIJRPBKSNXAJ-UHFFFAOYSA-N
XLogP-0.04
TPSA111.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

11-[(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 98395558
5-[1-(cyclobutanecarbonyl)pyrrolidin-2-yl]-11-(cyclopropanecarbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227312
11-(2-chlorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052553
11-[5-(trifluoromethyl)thiophene-2-carbonyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 53183997
11-[2-(trifluoromethyl)benzoyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052536
11-(cyclobutanecarbonyl)-5-[1-(cyclopropanecarbonyl)piperidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110229203
11-[2-(2-chloro-6-fluorophenyl)acetyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052537
11-(3,5-difluorophenyl)sulfonyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 87052564
N-(3-ethylphenyl)-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
CID 53184013
11-(cyclopropanecarbonyl)-5-[1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227311
11-(cyclopropanecarbonyl)-5-[(2S)-1-(2,2-dimethylpropanoyl)pyrrolidin-2-yl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92551728
5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-11-propan-2-yl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 92579324

Frequently Asked Questions

What is the IUPAC name of 11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 87052644) is 11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C(C1CCCN(S(=O)(=O)N2CCCC2)C1)N1CCc2nc3cc[nH]n3c(=O)c2C1.
What is the InChIKey of 11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is MSXIJRPBKSNXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O4S/c26-18(14-4-3-10-24(12-14)30(28,29)23-8-1-2-9-23)22-11-6-16-15(13-22)19(27)25-17(21-16)5-7-20-25/h5,7,14,20H,1-4,6,8-13H2.
What are the key properties of 11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 434.52 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1-pyrrolidin-1-ylsulfonylpiperidine-3-carbonyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 87052644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).