4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol

C72H104N18O4S2 — CID 157442365

IUPAC4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol
SMILESCN1CCc2c(c3cncnc3n2CCN2CCCC(CO)C2)C1.Cc1cc2c3c(n(CCN4CCNC(=O)C4)c2cn1)CCN(C)C3.Cc1cnc2c(c1)c1c(n2CCN2CCS(=O)(=O)CC2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CCN2CCSCC2)CCN(C)C1
InChIInChI=1S/C18H25N5O.C18H27N5O.C18H26N4O2S.C18H26N4S/c1-13-9-14-15-11-21(2)5-3-16(15)23(17(14)10-20-13)8-7-22-6-4-19-18(24)12-22;1-21-6-4-17-16(11-21)15-9-19-13-20-18(15)23(17)8-7-22-5-2-3-14(10-22)12-24;1-14-11-15-16-13-20(2)4-3-17(16)22(18(15)19-12-14)6-5-21-7-9-25(23,24)10-8-21;1-14-11-15-16-13-20(2)4-3-17(16)22(18(15)19-12-14)6-5-21-7-9-23-10-8-21/h9-10H,3-8,11-12H2,1-2H3,(H,19,24);9,13-14,24H,2-8,10-12H2,1H3;11-12H,3-10,13H2,1-2H3;11-12H,3-10,13H2,1-2H3
InChIKeyBRUYTCCULOEODH-UHFFFAOYSA-N
MW1349.88 g/mol
LogP5.33
Rot. Bonds13

About 4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol

4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol (PubChem CID 157442365) has the molecular formula C72H104N18O4S2 and a molecular weight of 1349.88 g/mol. Its IUPAC name is 4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol
PubChem CID157442365
Molecular FormulaC72H104N18O4S2
Molecular Weight1349.88 g/mol
Exact Mass1348.79
IUPAC Name4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol
SMILESCN1CCc2c(c3cncnc3n2CCN2CCCC(CO)C2)C1.Cc1cc2c3c(n(CCN4CCNC(=O)C4)c2cn1)CCN(C)C3.Cc1cnc2c(c1)c1c(n2CCN2CCS(=O)(=O)CC2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CCN2CCSCC2)CCN(C)C1
InChIInChI=1S/C18H25N5O.C18H27N5O.C18H26N4O2S.C18H26N4S/c1-13-9-14-15-11-21(2)5-3-16(15)23(17(14)10-20-13)8-7-22-6-4-19-18(24)12-22;1-21-6-4-17-16(11-21)15-9-19-13-20-18(15)23(17)8-7-22-5-2-3-14(10-22)12-24;1-14-11-15-16-13-20(2)4-3-17(16)22(18(15)19-12-14)6-5-21-7-9-25(23,24)10-8-21;1-14-11-15-16-13-20(2)4-3-17(16)22(18(15)19-12-14)6-5-21-7-9-23-10-8-21/h9-10H,3-8,11-12H2,1-2H3,(H,19,24);9,13-14,24H,2-8,10-12H2,1H3;11-12H,3-10,13H2,1-2H3;11-12H,3-10,13H2,1-2H3
InChIKeyBRUYTCCULOEODH-UHFFFAOYSA-N
XLogP5.33
TPSA193.56 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.88
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol?
The IUPAC name of 4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol (CID 157442365) is 4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol.
What is the SMILES notation for 4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol?
The canonical SMILES for 4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol is CN1CCc2c(c3cncnc3n2CCN2CCCC(CO)C2)C1.Cc1cc2c3c(n(CCN4CCNC(=O)C4)c2cn1)CCN(C)C3.Cc1cnc2c(c1)c1c(n2CCN2CCS(=O)(=O)CC2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CCN2CCSCC2)CCN(C)C1.
What is the InChIKey of 4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol?
The InChIKey is BRUYTCCULOEODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.C18H27N5O.C18H26N4O2S.C18H26N4S/c1-13-9-14-15-11-21(2)5-3-16(15)23(17(14)10-20-13)8-7-22-6-4-19-18(24)12-22;1-21-6-4-17-16(11-21)15-9-19-13-20-18(15)23(17)8-7-22-5-2-3-14(10-22)12-24;1-14-11-15-16-13-20(2)4-3-17(16)22(18(15)19-12-14)6-5-21-7-9-25(23,24)10-8-21;1-14-11-15-16-13-20(2)4-3-17(16)22(18(15)19-12-14)6-5-21-7-9-23-10-8-21/h9-10H,3-8,11-12H2,1-2H3,(H,19,24);9,13-14,24H,2-8,10-12H2,1H3;11-12H,3-10,13H2,1-2H3;11-12H,3-10,13H2,1-2H3.
What are the key properties of 4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol?
4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol has a molecular weight of 1349.88 g/mol, XLogP of 5.33, 13 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,12-dimethyl-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]piperazin-2-one;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]-1,4-thiazinane 1,1-dioxide;4-[2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)ethyl]thiomorpholine;[1-[2-(12-methyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol is sourced from PubChem (CID 157442365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).