12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C15H18N6OS — CID 143911939

IUPAC12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESO=S(C1CC1)N1CCC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C15H18N6OS/c22-23(11-3-4-11)20-7-1-2-10(9-20)15-19-18-13-8-17-14-12(21(13)15)5-6-16-14/h5-6,8,10-11,16H,1-4,7,9H2/t10-,23?/m1/s1
InChIKeyBIVZHFYZVOOKOO-WXHONRPMSA-N
MW330.42 g/mol
LogP1.61
Rot. Bonds3

About 12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 143911939) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID143911939
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESO=S(C1CC1)N1CCC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C15H18N6OS/c22-23(11-3-4-11)20-7-1-2-10(9-20)15-19-18-13-8-17-14-12(21(13)15)5-6-16-14/h5-6,8,10-11,16H,1-4,7,9H2/t10-,23?/m1/s1
InChIKeyBIVZHFYZVOOKOO-WXHONRPMSA-N
XLogP1.61
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 143911939) is 12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is O=S(C1CC1)N1CCC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1.
What is the InChIKey of 12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is BIVZHFYZVOOKOO-WXHONRPMSA-N. The full InChI is InChI=1S/C15H18N6OS/c22-23(11-3-4-11)20-7-1-2-10(9-20)15-19-18-13-8-17-14-12(21(13)15)5-6-16-14/h5-6,8,10-11,16H,1-4,7,9H2/t10-,23?/m1/s1.
What are the key properties of 12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 330.42 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3R)-1-cyclopropylsulfinylpiperidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 143911939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).