5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

C13H13N3O2S2 — CID 103727451

IUPAC5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc3c(nc4sccn43)s2)C1
InChIInChI=1S/C13H13N3O2S2/c1-13(18)2-3-15(7-13)11(17)9-6-8-10(20-9)14-12-16(8)4-5-19-12/h4-6,18H,2-3,7H2,1H3
InChIKeyYCLNVVGYDQXHRY-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.21
Rot. Bonds1

About 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone

5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (PubChem CID 103727451) has the molecular formula C13H13N3O2S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
PubChem CID103727451
Molecular FormulaC13H13N3O2S2
Molecular Weight307.40 g/mol
Exact Mass307.04
IUPAC Name5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
SMILESCC1(O)CCN(C(=O)c2cc3c(nc4sccn43)s2)C1
InChIInChI=1S/C13H13N3O2S2/c1-13(18)2-3-15(7-13)11(17)9-6-8-10(20-9)14-12-16(8)4-5-19-12/h4-6,18H,2-3,7H2,1H3
InChIKeyYCLNVVGYDQXHRY-UHFFFAOYSA-N
XLogP2.21
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone with MolForge

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Related Compounds

5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029603
4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-2-one
CID 31097694
[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 17463309
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51185838
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxylate
CID 7063408
[4-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46423195
ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate
CID 51185674
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl)methanone
CID 30582347
N-butan-2-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 43019601
N-[1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidin-4-yl]thiophene-2-sulfonamide
CID 38174130
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745626
N-[(3-hydroxyoxolan-3-yl)methyl]-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 103849254

Frequently Asked Questions

What is the IUPAC name of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone (CID 103727451) is 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is CC1(O)CCN(C(=O)c2cc3c(nc4sccn43)s2)C1.
What is the InChIKey of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
The InChIKey is YCLNVVGYDQXHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S2/c1-13(18)2-3-15(7-13)11(17)9-6-8-10(20-9)14-12-16(8)4-5-19-12/h4-6,18H,2-3,7H2,1H3.
What are the key properties of 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone?
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone has a molecular weight of 307.40 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 103727451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).