morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one

C38H52N8O3S2 — CID 158278120

About morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one

morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one (PubChem CID 158278120) has the molecular formula C38H52N8O3S2 and a molecular weight of 733.02 g/mol. Its IUPAC name is morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one.

Molecular Properties

• Compound Name: morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one
• PubChem CID: 158278120
• Molecular Formula: C38H52N8O3S2
• Molecular Weight: 733.02 g/mol
• Exact Mass: 732.36
• IUPAC Name: morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one
• SMILES: C1COCCN1.O=C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.c1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3
• InChI: InChI=1S/C19H26N4OS.C15H17N3OS.C4H9NO/c1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)22-13-4-6-14(7-5-13)23-8-10-24-11-9-23;19-10-6-4-9(5-7-10)18-14-13-11-2-1-3-12(11)20-15(13)17-8-16-14;1-3-6-4-2-5-1/h12-14H,1-11H2,(H,20,21,22);8-9H,1-7H2,(H,16,17,18);5H,1-4H2
• InChIKey: GJWGLRWMJCDKQD-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 126.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.02
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one?

The IUPAC name of morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one (CID 158278120) is morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one.

What is the SMILES notation for morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one?

The canonical SMILES for morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one is C1COCCN1.O=C1CCC(Nc2ncnc3sc4c(c23)CCC4)CC1.c1nc(NC2CCC(N3CCOCC3)CC2)c2c3c(sc2n1)CCC3.

What is the InChIKey of morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one?

The InChIKey is GJWGLRWMJCDKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.C15H17N3OS.C4H9NO/c1-2-15-16(3-1)25-19-17(15)18(20-12-21-19)22-13-4-6-14(7-5-13)23-8-10-24-11-9-23;19-10-6-4-9(5-7-10)18-14-13-11-2-1-3-12(11)20-15(13)17-8-16-14;1-3-6-4-2-5-1/h12-14H,1-11H2,(H,20,21,22);8-9H,1-7H2,(H,16,17,18);5H,1-4H2.

What are the key properties of morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one?

morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one has a molecular weight of 733.02 g/mol, XLogP of 5.95, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for morpholine;N-(4-morpholin-4-ylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)cyclohexan-1-one is sourced from PubChem (CID 158278120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).