10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

C27H27N7O4 — CID 164749703

IUPAC10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCc1cc(Nc2cc(-c3ccnc(-n4ncn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn(C)c2=O)no1
InChIInChI=1S/C27H27N7O4/c1-15-7-23(31-38-15)30-20-8-17(12-32(4)25(20)36)18-5-6-28-24(19(18)13-35)34-26(37)21-9-16-10-27(2,3)11-22(16)33(21)14-29-34/h5-9,12,14,35H,10-11,13H2,1-4H3,(H,30,31)
InChIKeyXGHXRZVUHCLTAR-UHFFFAOYSA-N
MW513.56 g/mol
LogP2.90
Rot. Bonds5

About 10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one

10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (PubChem CID 164749703) has the molecular formula C27H27N7O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.

Molecular Properties

Compound Name10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
PubChem CID164749703
Molecular FormulaC27H27N7O4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Name10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
SMILESCc1cc(Nc2cc(-c3ccnc(-n4ncn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn(C)c2=O)no1
InChIInChI=1S/C27H27N7O4/c1-15-7-23(31-38-15)30-20-8-17(12-32(4)25(20)36)18-5-6-28-24(19(18)13-35)34-26(37)21-9-16-10-27(2,3)11-22(16)33(21)14-29-34/h5-9,12,14,35H,10-11,13H2,1-4H3,(H,30,31)
InChIKeyXGHXRZVUHCLTAR-UHFFFAOYSA-N
XLogP2.90
TPSA132.48 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one with MolForge

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Launch Full Analysis

Related Compounds

10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-2-pyridinyl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
CID 164749373
10-[3-(hydroxymethyl)-4-[5-[[5-[(2S)-4-(1-methoxypropan-2-yl)-2-methylpiperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
CID 164749509
10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[(1-propan-2-yltriazol-4-yl)amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one
CID 164749381
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-[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
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(5S)-5-methyl-3-(oxetan-3-yl)-2-oxoimidazolidin-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),7,11-trien-9-one;sulfane
CID 165037410
N-[4-[5-[(5-ethyl-1,2-oxazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-N-[2-(2,5,5-trimethyl-4,6-dihydrocyclopenta[b]pyrrol-1-yl)ethyl]formamide
CID 138649997
(11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one
CID 118423155
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
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[2-(methylamino)ethoxy]-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 130393431
10-[4-[1-ethyl-5-[[6-[(3S)-3-methylmorpholin-4-yl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one;sulfane
CID 165017319
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

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The IUPAC name of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one (CID 164749703) is 10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one.
What is the SMILES notation for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The canonical SMILES for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is Cc1cc(Nc2cc(-c3ccnc(-n4ncn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn(C)c2=O)no1.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
The InChIKey is XGHXRZVUHCLTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4/c1-15-7-23(31-38-15)30-20-8-17(12-32(4)25(20)36)18-5-6-28-24(19(18)13-35)34-26(37)21-9-16-10-27(2,3)11-22(16)33(21)14-29-34/h5-9,12,14,35H,10-11,13H2,1-4H3,(H,30,31).
What are the key properties of 10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one?
10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one has a molecular weight of 513.56 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[1-methyl-5-[(5-methyl-1,2-oxazol-3-yl)amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),7,11-trien-9-one is sourced from PubChem (CID 164749703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).