3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide

C23H27N3O2S — CID 19888455

IUPAC3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide
SMILESO=S1(=O)N(CCCN2CC=C(c3ccccc3)CC2)c2cccc3c2N1CCC3
InChIInChI=1S/C23H27N3O2S/c27-29(28)25(22-11-4-9-21-10-5-15-26(29)23(21)22)16-6-14-24-17-12-20(13-18-24)19-7-2-1-3-8-19/h1-4,7-9,11-12H,5-6,10,13-18H2
InChIKeyXUYGUILRYSTNIP-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.68
Rot. Bonds5

About 3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide

3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide (PubChem CID 19888455) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide.

Molecular Properties

Compound Name3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide
PubChem CID19888455
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide
SMILESO=S1(=O)N(CCCN2CC=C(c3ccccc3)CC2)c2cccc3c2N1CCC3
InChIInChI=1S/C23H27N3O2S/c27-29(28)25(22-11-4-9-21-10-5-15-26(29)23(21)22)16-6-14-24-17-12-20(13-18-24)19-7-2-1-3-8-19/h1-4,7-9,11-12H,5-6,10,13-18H2
InChIKeyXUYGUILRYSTNIP-UHFFFAOYSA-N
XLogP3.68
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
The IUPAC name of 3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide (CID 19888455) is 3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide.
What is the SMILES notation for 3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
The canonical SMILES for 3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide is O=S1(=O)N(CCCN2CC=C(c3ccccc3)CC2)c2cccc3c2N1CCC3.
What is the InChIKey of 3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
The InChIKey is XUYGUILRYSTNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c27-29(28)25(22-11-4-9-21-10-5-15-26(29)23(21)22)16-6-14-24-17-12-20(13-18-24)19-7-2-1-3-8-19/h1-4,7-9,11-12H,5-6,10,13-18H2.
What are the key properties of 3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide?
3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide has a molecular weight of 409.56 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propyl]-2lambda6-thia-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene 2,2-dioxide is sourced from PubChem (CID 19888455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).