4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C19H21N7O2S — CID 19584175

IUPAC4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCS(=O)(=O)N1CCCC(c2nc3c4cnn(-c5ccccc5)c4ncn3n2)C1
InChIInChI=1S/C19H21N7O2S/c1-2-29(27,28)24-10-6-7-14(12-24)17-22-19-16-11-21-26(15-8-4-3-5-9-15)18(16)20-13-25(19)23-17/h3-5,8-9,11,13-14H,2,6-7,10,12H2,1H3
InChIKeyWIXKMZYVGVKHJL-UHFFFAOYSA-N
MW411.49 g/mol
LogP1.99
Rot. Bonds4

About 4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19584175) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19584175
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCS(=O)(=O)N1CCCC(c2nc3c4cnn(-c5ccccc5)c4ncn3n2)C1
InChIInChI=1S/C19H21N7O2S/c1-2-29(27,28)24-10-6-7-14(12-24)17-22-19-16-11-21-26(15-8-4-3-5-9-15)18(16)20-13-25(19)23-17/h3-5,8-9,11,13-14H,2,6-7,10,12H2,1H3
InChIKeyWIXKMZYVGVKHJL-UHFFFAOYSA-N
XLogP1.99
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Related Compounds

4-[2-(4-methylphenyl)cyclopropyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571435
4-(4-chloropyrazolidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 78364887
4-[(3,5-dimethylpyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776628
4-(1-ethylsulfonylpiperidin-3-yl)pyrimidin-2-amine
CID 110250142
4-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776720
4-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582520
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 17022275
4-(4-bromo-5-ethylthiophen-2-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776746
4-[(1S)-1-(4-nitropyrazol-1-yl)propyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 51392345
2-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-c]quinazoline
CID 29095099
4-[(1S)-1-(5-methylpyrazol-1-yl)ethyl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 51392458
N-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 154836519

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19584175) is 4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCS(=O)(=O)N1CCCC(c2nc3c4cnn(-c5ccccc5)c4ncn3n2)C1.
What is the InChIKey of 4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is WIXKMZYVGVKHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S/c1-2-29(27,28)24-10-6-7-14(12-24)17-22-19-16-11-21-26(15-8-4-3-5-9-15)18(16)20-13-25(19)23-17/h3-5,8-9,11,13-14H,2,6-7,10,12H2,1H3.
What are the key properties of 4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 411.49 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylsulfonylpiperidin-3-yl)-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 19584175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).