10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C36H43N9O4 — CID 166175759

IUPAC10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CNn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C36H43N9O4/c1-22-16-42(26-19-49-20-26)9-10-43(22)25-5-6-32(38-15-25)40-29-11-24(17-41(4)34(29)47)27-7-8-37-33(28(27)18-46)44-21-39-45-30(35(44)48)12-23-13-36(2,3)14-31(23)45/h5-8,11-12,15,17,22,26,39,46H,9-10,13-14,16,18-21H2,1-4H3,(H,38,40)/t22-/m0/s1
InChIKeyMCVKHBZZXQZWEQ-QFIPXVFZSA-N
MW665.80 g/mol
LogP3.08
Rot. Bonds7

About 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 166175759) has the molecular formula C36H43N9O4 and a molecular weight of 665.80 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID166175759
Molecular FormulaC36H43N9O4
Molecular Weight665.80 g/mol
Exact Mass665.34
IUPAC Name10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESC[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CNn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIInChI=1S/C36H43N9O4/c1-22-16-42(26-19-49-20-26)9-10-43(22)25-5-6-32(38-15-25)40-29-11-24(17-41(4)34(29)47)27-7-8-37-33(28(27)18-46)44-21-39-45-30(35(44)48)12-23-13-36(2,3)14-31(23)45/h5-8,11-12,15,17,22,26,39,46H,9-10,13-14,16,18-21H2,1-4H3,(H,38,40)/t22-/m0/s1
InChIKeyMCVKHBZZXQZWEQ-QFIPXVFZSA-N
XLogP3.08
TPSA133.02 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one with MolForge

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Launch Full Analysis

Related Compounds

7-amino-10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 166901653
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-methyliodanuidylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 164540220
(1S)-6-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,6-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),8-dien-7-one
CID 86684305
(12E)-12-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-6-methyl-3,4,6,7,8,9,10,11-octahydropyrazino[1,2-a]azonin-1-one
CID 139381213
7,7-difluoro-2-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,9-dihydro-6H-pyrazino[1,2-a]indol-1-one;sulfane
CID 165036491
(6R,8S)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-15-(2,6-dioxopiperidin-3-yl)-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-triene-14,16-dione
CID 170929341
3-[(6S,8R)-6-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-oxo-10-oxa-3,15-diazatetracyclo[9.7.0.03,8.013,17]octadeca-1(18),11,13(17)-trien-15-yl]piperidine-2,6-dione
CID 170929616
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane
CID 165045972
(5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-(2,6-dioxopiperidin-3-yl)-9-oxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),11,16-triene-13,15-dione
CID 168987718
5-[4-[3-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]cyclobutyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170929662
3-[(5S,7R)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-oxo-9-oxa-2,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170929295
3-[(5S,7S)-5-[(3S)-4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]-3-methylpiperazin-1-yl]-14-oxo-9-oxa-2,13-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-13-yl]piperidine-2,6-dione
CID 170929629

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 166175759) is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CNn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is MCVKHBZZXQZWEQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H43N9O4/c1-22-16-42(26-19-49-20-26)9-10-43(22)25-5-6-32(38-15-25)40-29-11-24(17-41(4)34(29)47)27-7-8-37-33(28(27)18-46)44-21-39-45-30(35(44)48)12-23-13-36(2,3)14-31(23)45/h5-8,11-12,15,17,22,26,39,46H,9-10,13-14,16,18-21H2,1-4H3,(H,38,40)/t22-/m0/s1.
What are the key properties of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 665.80 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,12-triazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 166175759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).