12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine

C40H65N11OS2 — CID 157182307

About 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine

12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine (PubChem CID 157182307) has the molecular formula C40H65N11OS2 and a molecular weight of 780.17 g/mol. Its IUPAC name is 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine.

Molecular Properties

• Compound Name: 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine
• PubChem CID: 157182307
• Molecular Formula: C40H65N11OS2
• Molecular Weight: 780.17 g/mol
• Exact Mass: 779.48
• IUPAC Name: 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine
• SMILES: C.CN(C)C1CCC(Nc2nc(N)nc3sc4c(c23)CCC4)CC1.CNc1nc(NC2CCC(N(C)C)CC2)c2c3c(sc2n1)CCC3.NC1CCCO1
• InChI: InChI=1S/C18H27N5S.C17H25N5S.C4H9NO.CH4/c1-19-18-21-16(20-11-7-9-12(10-8-11)23(2)3)15-13-5-4-6-14(13)24-17(15)22-18;1-22(2)11-8-6-10(7-9-11)19-15-14-12-4-3-5-13(12)23-16(14)21-17(18)20-15;5-4-2-1-3-6-4;/h11-12H,4-10H2,1-3H3,(H2,19,20,21,22);10-11H,3-9H2,1-2H3,(H3,18,19,20,21);4H,1-3,5H2;1H4
• InChIKey: AOSANWAIQNFCRP-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 155.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.17
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine?

The IUPAC name of 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine (CID 157182307) is 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine.

What is the SMILES notation for 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine?

The canonical SMILES for 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine is C.CN(C)C1CCC(Nc2nc(N)nc3sc4c(c23)CCC4)CC1.CNc1nc(NC2CCC(N(C)C)CC2)c2c3c(sc2n1)CCC3.NC1CCCO1.

What is the InChIKey of 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine?

The InChIKey is AOSANWAIQNFCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S.C17H25N5S.C4H9NO.CH4/c1-19-18-21-16(20-11-7-9-12(10-8-11)23(2)3)15-13-5-4-6-14(13)24-17(15)22-18;1-22(2)11-8-6-10(7-9-11)19-15-14-12-4-3-5-13(12)23-16(14)21-17(18)20-15;5-4-2-1-3-6-4;/h11-12H,4-10H2,1-3H3,(H2,19,20,21,22);10-11H,3-9H2,1-2H3,(H3,18,19,20,21);4H,1-3,5H2;1H4.

What are the key properties of 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine?

12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine has a molecular weight of 780.17 g/mol, XLogP of 7.27, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N-[4-(dimethylamino)cyclohexyl]-10-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;12-N-[4-(dimethylamino)cyclohexyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-10,12-diamine;methane;oxolan-2-amine is sourced from PubChem (CID 157182307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).