[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

C35H39N7O5 — CID 86684580

IUPAC[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCOC1CN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4COC(C)=O)cn(C)c3=O)nc2)C1
InChIInChI=1S/C35H39N7O5/c1-21(43)47-20-27-26(8-9-36-32(27)42-11-10-41-29(34(42)45)13-22-14-35(2,3)15-30(22)41)23-12-28(33(44)39(4)17-23)38-31-7-6-24(16-37-31)40-18-25(19-40)46-5/h6-9,12-13,16-17,25H,10-11,14-15,18-20H2,1-5H3,(H,37,38)
InChIKeyBFEQRBOBPCVOQX-UHFFFAOYSA-N
MW637.74 g/mol
LogP4.07
Rot. Bonds8

About [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (PubChem CID 86684580) has the molecular formula C35H39N7O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
PubChem CID86684580
Molecular FormulaC35H39N7O5
Molecular Weight637.74 g/mol
Exact Mass637.30
IUPAC Name[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCOC1CN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4COC(C)=O)cn(C)c3=O)nc2)C1
InChIInChI=1S/C35H39N7O5/c1-21(43)47-20-27-26(8-9-36-32(27)42-11-10-41-29(34(42)45)13-22-14-35(2,3)15-30(22)41)23-12-28(33(44)39(4)17-23)38-31-7-6-24(16-37-31)40-18-25(19-40)46-5/h6-9,12-13,16-17,25H,10-11,14-15,18-20H2,1-5H3,(H,37,38)
InChIKeyBFEQRBOBPCVOQX-UHFFFAOYSA-N
XLogP4.07
TPSA123.82 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684403
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684507
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 86684380
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
2-(4-aminopyrimidin-2-yl)propan-2-ol;5-bromo-3-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methylpyridin-2-one;3,5-dibromo-1-methylpyridin-2-one;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 158060703
[4-[5-[[5-[2,2-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 86684337
[2-[5-[[5-(3-hydroxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 67016116
10-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71558088
10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(trifluoromethyl)pyridazin-3-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71556960
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-isocyano-6-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
CID 169318903
10-[4-[5-[(1,3-dimethylpyrazolo[3,4-c]pyridin-5-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71557111
[4-[5-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-3-pyridinyl]methyl acetate
CID 86684205

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The IUPAC name of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 86684580) is [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is COC1CN(c2ccc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4COC(C)=O)cn(C)c3=O)nc2)C1.
What is the InChIKey of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The InChIKey is BFEQRBOBPCVOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O5/c1-21(43)47-20-27-26(8-9-36-32(27)42-11-10-41-29(34(42)45)13-22-14-35(2,3)15-30(22)41)23-12-28(33(44)39(4)17-23)38-31-7-6-24(16-37-31)40-18-25(19-40)46-5/h6-9,12-13,16-17,25H,10-11,14-15,18-20H2,1-5H3,(H,37,38).
What are the key properties of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 637.74 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[5-(3-methoxyazetidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).