[3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol

C26H32N4OS — CID 123962061

About [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol

[3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol (PubChem CID 123962061) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol.

Molecular Properties

• Compound Name: [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol
• PubChem CID: 123962061
• Molecular Formula: C26H32N4OS
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.23
• IUPAC Name: [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol
• SMILES: OCc1cccc(CN(C2CCC(Nc3ncnc4sc5c(c34)CCC5)CC2)C2CC2)c1
• InChI: InChI=1S/C26H32N4OS/c31-15-18-4-1-3-17(13-18)14-30(21-11-12-21)20-9-7-19(8-10-20)29-25-24-22-5-2-6-23(22)32-26(24)28-16-27-25/h1,3-4,13,16,19-21,31H,2,5-12,14-15H2,(H,27,28,29)
• InChIKey: ISIKIQASQFENSL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 61.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol?

The IUPAC name of [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol (CID 123962061) is [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol.

What is the SMILES notation for [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol?

The canonical SMILES for [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol is OCc1cccc(CN(C2CCC(Nc3ncnc4sc5c(c34)CCC5)CC2)C2CC2)c1.

What is the InChIKey of [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol?

The InChIKey is ISIKIQASQFENSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c31-15-18-4-1-3-17(13-18)14-30(21-11-12-21)20-9-7-19(8-10-20)29-25-24-22-5-2-6-23(22)32-26(24)28-16-27-25/h1,3-4,13,16,19-21,31H,2,5-12,14-15H2,(H,27,28,29).

What are the key properties of [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol?

[3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol has a molecular weight of 448.64 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[cyclopropyl-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexyl]amino]methyl]phenyl]methanol is sourced from PubChem (CID 123962061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).