3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride

C68H100Cl3N11O9S4 — CID 159984106

About 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride

3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride (PubChem CID 159984106) has the molecular formula C68H100Cl3N11O9S4 and a molecular weight of 1450.24 g/mol. Its IUPAC name is 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride
• PubChem CID: 159984106
• Molecular Formula: C68H100Cl3N11O9S4
• Molecular Weight: 1450.24 g/mol
• Exact Mass: 1447.57
• IUPAC Name: 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride
• SMILES: CC1(C)CC(=O)CCO1.CC1(C)Cc2c(sc3nc[nH]c(=O)c23)CO1.CC1(C)Cc2c(sc3ncnc(Cl)c23)CO1.CCOC(=O)c1c(N)sc2c1CC(C)(C)OC2.CN(C)C1CCC(N)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)CC(C)(C)OC4)CC1.Cl.Cl
• InChI: InChI=1S/C19H28N4OS.C12H17NO3S.C11H11ClN2OS.C11H12N2O2S.C8H18N2.C7H12O2.2ClH/c1-19(2)9-14-15(10-24-19)25-18-16(14)17(20-11-21-18)22-12-5-7-13(8-6-12)23(3)4;1-4-15-11(14)9-7-5-12(2,3)16-6-8(7)17-10(9)13;1-11(2)3-6-7(4-15-11)16-10-8(6)9(12)13-5-14-10;1-11(2)3-6-7(4-15-11)16-10-8(6)9(14)12-5-13-10;1-10(2)8-5-3-7(9)4-6-8;1-7(2)5-6(8)3-4-9-7;;/h11-13H,5-10H2,1-4H3,(H,20,21,22);4-6,13H2,1-3H3;5H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,12,13,14);7-8H,3-6,9H2,1-2H3;3-5H2,1-2H3;2*1H
• InChIKey: JFHOWEWWNWGBQB-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 257.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 6
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.24
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride?

The IUPAC name of 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride (CID 159984106) is 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride.

What is the SMILES notation for 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride?

The canonical SMILES for 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride is CC1(C)CC(=O)CCO1.CC1(C)Cc2c(sc3nc[nH]c(=O)c23)CO1.CC1(C)Cc2c(sc3ncnc(Cl)c23)CO1.CCOC(=O)c1c(N)sc2c1CC(C)(C)OC2.CN(C)C1CCC(N)CC1.CN(C)C1CCC(Nc2ncnc3sc4c(c23)CC(C)(C)OC4)CC1.Cl.Cl.

What is the InChIKey of 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride?

The InChIKey is JFHOWEWWNWGBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS.C12H17NO3S.C11H11ClN2OS.C11H12N2O2S.C8H18N2.C7H12O2.2ClH/c1-19(2)9-14-15(10-24-19)25-18-16(14)17(20-11-21-18)22-12-5-7-13(8-6-12)23(3)4;1-4-15-11(14)9-7-5-12(2,3)16-6-8(7)17-10(9)13;1-11(2)3-6-7(4-15-11)16-10-8(6)9(12)13-5-14-10;1-11(2)3-6-7(4-15-11)16-10-8(6)9(14)12-5-13-10;1-10(2)8-5-3-7(9)4-6-8;1-7(2)5-6(8)3-4-9-7;;/h11-13H,5-10H2,1-4H3,(H,20,21,22);4-6,13H2,1-3H3;5H,3-4H2,1-2H3;5H,3-4H2,1-2H3,(H,12,13,14);7-8H,3-6,9H2,1-2H3;3-5H2,1-2H3;2*1H.

What are the key properties of 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride?

3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride has a molecular weight of 1450.24 g/mol, XLogP of 14.02, 6 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene;4-N,4-N-dimethylcyclohexane-1,4-diamine;2,2-dimethyloxan-4-one;1-N-(12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one;ethyl 2-amino-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate;dihydrochloride is sourced from PubChem (CID 159984106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).