12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

C27H28N4S — CID 2399742

IUPAC12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C27H28N4S/c1-19-28-26(24-22-13-8-14-23(22)32-27(24)29-19)31-17-15-30(16-18-31)25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,25H,8,13-18H2,1H3
InChIKeyBCLQHPBJVUCGOI-UHFFFAOYSA-N
MW440.62 g/mol
LogP5.40
Rot. Bonds4

About 12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene

12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (PubChem CID 2399742) has the molecular formula C27H28N4S and a molecular weight of 440.62 g/mol. Its IUPAC name is 12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.

Molecular Properties

Compound Name12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
PubChem CID2399742
Molecular FormulaC27H28N4S
Molecular Weight440.62 g/mol
Exact Mass440.20
IUPAC Name12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
SMILESCc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C27H28N4S/c1-19-28-26(24-22-13-8-14-23(22)32-27(24)29-19)31-17-15-30(16-18-31)25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,25H,8,13-18H2,1H3
InChIKeyBCLQHPBJVUCGOI-UHFFFAOYSA-N
XLogP5.40
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The IUPAC name of 12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene (CID 2399742) is 12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene.
What is the SMILES notation for 12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The canonical SMILES for 12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is Cc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
The InChIKey is BCLQHPBJVUCGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4S/c1-19-28-26(24-22-13-8-14-23(22)32-27(24)29-19)31-17-15-30(16-18-31)25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,25H,8,13-18H2,1H3.
What are the key properties of 12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene?
12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene has a molecular weight of 440.62 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-benzhydrylpiperazin-1-yl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene is sourced from PubChem (CID 2399742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).