5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C32H27N5OS — CID 15309716

IUPAC5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1ccc(-n2c(N3CCCCC3)nc3c(sc4nnc(-c5ccccc5)c(-c5ccccc5)c43)c2=O)cc1
InChIInChI=1S/C32H27N5OS/c1-21-15-17-24(18-16-21)37-31(38)29-28(33-32(37)36-19-9-4-10-20-36)26-25(22-11-5-2-6-12-22)27(34-35-30(26)39-29)23-13-7-3-8-14-23/h2-3,5-8,11-18H,4,9-10,19-20H2,1H3
InChIKeyGVMGTAZHDJDMSI-UHFFFAOYSA-N
MW529.67 g/mol
LogP7.02
Rot. Bonds4

About 5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 15309716) has the molecular formula C32H27N5OS and a molecular weight of 529.67 g/mol. Its IUPAC name is 5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID15309716
Molecular FormulaC32H27N5OS
Molecular Weight529.67 g/mol
Exact Mass529.19
IUPAC Name5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCc1ccc(-n2c(N3CCCCC3)nc3c(sc4nnc(-c5ccccc5)c(-c5ccccc5)c43)c2=O)cc1
InChIInChI=1S/C32H27N5OS/c1-21-15-17-24(18-16-21)37-31(38)29-28(33-32(37)36-19-9-4-10-20-36)26-25(22-11-5-2-6-12-22)27(34-35-30(26)39-29)23-13-7-3-8-14-23/h2-3,5-8,11-18H,4,9-10,19-20H2,1H3
InChIKeyGVMGTAZHDJDMSI-UHFFFAOYSA-N
XLogP7.02
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 15309716) is 5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is Cc1ccc(-n2c(N3CCCCC3)nc3c(sc4nnc(-c5ccccc5)c(-c5ccccc5)c43)c2=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is GVMGTAZHDJDMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5OS/c1-21-15-17-24(18-16-21)37-31(38)29-28(33-32(37)36-19-9-4-10-20-36)26-25(22-11-5-2-6-12-22)27(34-35-30(26)39-29)23-13-7-3-8-14-23/h2-3,5-8,11-18H,4,9-10,19-20H2,1H3.
What are the key properties of 5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 529.67 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-12,13-diphenyl-4-piperidin-1-yl-8-thia-3,5,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 15309716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).