4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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

C54H78N12O2S2 — CID 161337588

IUPAC4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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
SMILESCc1cc2c3c(n(CCN4CCCC4)c2cn1)CCN(C)C3.Cc1cnc2c(c1)c1c(n2CCN2CCS(=O)(=O)CC2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CCN2CCSCC2)CCN(C)C1
InChIInChI=1S/C18H26N4O2S.C18H26N4S.C18H26N4/c1-14-11-15-16-13-20(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;1-14-11-15-16-13-20(2)8-5-17(16)22(18(15)12-19-14)10-9-21-6-3-4-7-21/h11-12H,3-10,13H2,1-2H3;11-12H,3-10,13H2,1-2H3;11-12H,3-10,13H2,1-2H3
InChIKeyVMFXFZJIPMANIH-UHFFFAOYSA-N
MW991.43 g/mol
LogP5.87
Rot. Bonds9

About 4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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

4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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 (PubChem CID 161337588) has the molecular formula C54H78N12O2S2 and a molecular weight of 991.43 g/mol. Its IUPAC name is 4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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.

Molecular Properties

Compound Name4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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
PubChem CID161337588
Molecular FormulaC54H78N12O2S2
Molecular Weight991.43 g/mol
Exact Mass990.58
IUPAC Name4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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
SMILESCc1cc2c3c(n(CCN4CCCC4)c2cn1)CCN(C)C3.Cc1cnc2c(c1)c1c(n2CCN2CCS(=O)(=O)CC2)CCN(C)C1.Cc1cnc2c(c1)c1c(n2CCN2CCSCC2)CCN(C)C1
InChIInChI=1S/C18H26N4O2S.C18H26N4S.C18H26N4/c1-14-11-15-16-13-20(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;1-14-11-15-16-13-20(2)8-5-17(16)22(18(15)12-19-14)10-9-21-6-3-4-7-21/h11-12H,3-10,13H2,1-2H3;11-12H,3-10,13H2,1-2H3;11-12H,3-10,13H2,1-2H3
InChIKeyVMFXFZJIPMANIH-UHFFFAOYSA-N
XLogP5.87
TPSA107.04 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.43
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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 with MolForge

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Related Compounds

N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-(1,1-dioxothian-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 44133065
8-cyclopentyl-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299598
8-cyclopentyl-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299884
8-cyclopentyl-N-[5-(1,1-dioxothian-4-yl)-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299998
8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 66549073
US9725449, Example 214
CID 122686426
US10544143, Example 53
CID 138725486
Bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)
CID 139112600
8-Ethylsulfonyl-3-[[2-(4-ethylsulfonylisoquinolin-3-yl)-6-(trifluoromethyl)imidazo[4,5-c]pyridin-3-yl]methyl]-7-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1,6-naphthyridine
CID 129100091
2-[3-Ethylsulfonyl-5-(5-methylimidazo[1,2-a]pyridin-6-yl)pyridin-2-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 130438522
6-Fluoro-2-methyl-4-[7-[6-(4-methylsulfonylpiperidin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]quinoline
CID 139326520
Difluoromethane;8-ethylsulfonyl-7-(6-fluoro-3-methylimidazo[4,5-b]pyridin-2-yl)-1,6-naphthyridine;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline
CID 145301721

Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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?
The IUPAC name of 4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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 (CID 161337588) is 4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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.
What is the SMILES notation for 4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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?
The canonical SMILES for 4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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 is Cc1cc2c3c(n(CCN4CCCC4)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 4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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?
The InChIKey is VMFXFZJIPMANIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S.C18H26N4S.C18H26N4/c1-14-11-15-16-13-20(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;1-14-11-15-16-13-20(2)8-5-17(16)22(18(15)12-19-14)10-9-21-6-3-4-7-21/h11-12H,3-10,13H2,1-2H3;11-12H,3-10,13H2,1-2H3;11-12H,3-10,13H2,1-2H3.
What are the key properties of 4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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?
4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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 has a molecular weight of 991.43 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethyl-8-(2-pyrrolidin-1-ylethyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;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 is sourced from PubChem (CID 161337588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).