1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

C57H83N15O2 — CID 158775000

IUPAC1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESC=C1Cc2c(c3cncnc3n2CCN2CCCC(CO)C2)CN1C.Cc1cc2c3c(n(CCN4CCNCC4=O)c2cn1)CCN(C)C3.Cc1ccc2c(n1)c1c(n2CCN2CCNCC2C)CCN(C)C1C
InChIInChI=1S/C20H31N5.C19H27N5O.C18H25N5O/c1-14-5-6-18-20(22-14)19-16(3)23(4)9-7-17(19)25(18)12-11-24-10-8-21-13-15(24)2;1-14-8-18-17(11-22(14)2)16-9-20-13-21-19(16)24(18)7-6-23-5-3-4-15(10-23)12-25;1-13-9-14-15-12-21(2)5-3-16(15)23(17(14)10-20-13)8-7-22-6-4-19-11-18(22)24/h5-6,15-16,21H,7-13H2,1-4H3;9,13,15,25H,1,3-8,10-12H2,2H3;9-10,19H,3-8,11-12H2,1-2H3
InChIKeyIQJAUVBCKZKAOD-UHFFFAOYSA-N
MW1010.39 g/mol
LogP4.59
Rot. Bonds10

About 1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene

1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (PubChem CID 158775000) has the molecular formula C57H83N15O2 and a molecular weight of 1010.39 g/mol. Its IUPAC name is 1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
PubChem CID158775000
Molecular FormulaC57H83N15O2
Molecular Weight1010.39 g/mol
Exact Mass1009.69
IUPAC Name1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
SMILESC=C1Cc2c(c3cncnc3n2CCN2CCCC(CO)C2)CN1C.Cc1cc2c3c(n(CCN4CCNCC4=O)c2cn1)CCN(C)C3.Cc1ccc2c(n1)c1c(n2CCN2CCNCC2C)CCN(C)C1C
InChIInChI=1S/C20H31N5.C19H27N5O.C18H25N5O/c1-14-5-6-18-20(22-14)19-16(3)23(4)9-7-17(19)25(18)12-11-24-10-8-21-13-15(24)2;1-14-8-18-17(11-22(14)2)16-9-20-13-21-19(16)24(18)7-6-23-5-3-4-15(10-23)12-25;1-13-9-14-15-12-21(2)5-3-16(15)23(17(14)10-20-13)8-7-22-6-4-19-11-18(22)24/h5-6,15-16,21H,7-13H2,1-4H3;9,13,15,25H,1,3-8,10-12H2,2H3;9-10,19H,3-8,11-12H2,1-2H3
InChIKeyIQJAUVBCKZKAOD-UHFFFAOYSA-N
XLogP4.59
TPSA147.15 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.39
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene with MolForge

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Related Compounds

Ethanone, 1-(7,8-dihydro-2-((9-(trans-4-methylcyclohexyl)-9H-pyrido(4',3':4,5)pyrrolo(2,3-d)pyrimidin-2-yl)amino)-1,6-naphthyridin-6(5H)-yl)-2-hydroxy-
CID 60202647
1-(2-((9-cyclopentyl-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-yl)amino)-7,8-dihydro-1,6-naphthyridin-6(5H)-yl)-2-hydroxyethanone
CID 66549644
8-[6-[[8-(4-Methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one
CID 90654470
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
CID 90655901
1-Ethyl-3-[1-[4-(2-hydroxyethyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea
CID 127035776
1-Ethyl-3-[1-[4-(3-hydroxypropyl)pyrimidin-2-yl]-6-pyridin-3-ylpyrrolo[3,2-b]pyridin-3-yl]urea
CID 127035777
2-(4-(6-((9-Cyclopentyl-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-yl)amino)-3-pyridinyl)-1-piperazinyl)-2-oxoethanol
CID 44132901
9-Cyclopentyl-N-(5-(4-((dimethylamino)acetyl)-1-piperazinyl)-2-pyridinyl)-8-fluoro-9H-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-2-amine
CID 58299625
1-[1-[6-[(8-Cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]piperidin-4-ol
CID 58299637
(3R)-1-[6-[[8-[(1S,2S)-2-hydroxycyclopentyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]pyrrolidin-3-ol
CID 58299695
2,2-Dimethyl-3-[2-(5-piperazin-1-yl-pyridin-2-ylamino)-pyrido[4',3':4,5]pyrrolo[2,3-d]pyrimidin-9-yl]-propan-1-ol
CID 58299717
cis-(1R,2S)-2-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]cyclopentan-1-ol
CID 58299720

Frequently Asked Questions

What is the IUPAC name of 1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The IUPAC name of 1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene (CID 158775000) is 1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is C=C1Cc2c(c3cncnc3n2CCN2CCCC(CO)C2)CN1C.Cc1cc2c3c(n(CCN4CCNCC4=O)c2cn1)CCN(C)C3.Cc1ccc2c(n1)c1c(n2CCN2CCNCC2C)CCN(C)C1C.
What is the InChIKey of 1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
The InChIKey is IQJAUVBCKZKAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5.C19H27N5O.C18H25N5O/c1-14-5-6-18-20(22-14)19-16(3)23(4)9-7-17(19)25(18)12-11-24-10-8-21-13-15(24)2;1-14-8-18-17(11-22(14)2)16-9-20-13-21-19(16)24(18)7-6-23-5-3-4-15(10-23)12-25;1-13-9-14-15-12-21(2)5-3-16(15)23(17(14)10-20-13)8-7-22-6-4-19-11-18(22)24/h5-6,15-16,21H,7-13H2,1-4H3;9,13,15,25H,1,3-8,10-12H2,2H3;9-10,19H,3-8,11-12H2,1-2H3.
What are the key properties of 1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene?
1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene has a molecular weight of 1010.39 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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;[1-[2-(12-methyl-11-methylidene-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-8-yl)ethyl]piperidin-3-yl]methanol;4,12,13-trimethyl-8-[2-(2-methylpiperazin-1-yl)ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 158775000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).