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

C29H32N8O3 — CID 164749381

IUPAC10-[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
SMILESCC(C)n1cc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn(C)c2=O)nn1
InChIInChI=1S/C29H32N8O3/c1-17(2)37-15-25(32-33-37)31-22-10-19(14-34(5)27(22)39)20-6-7-30-26(21(20)16-38)36-9-8-35-23(28(36)40)11-18-12-29(3,4)13-24(18)35/h6-11,14-15,17,31,38H,12-13,16H2,1-5H3
InChIKeyGSWVWDGNOWIGEE-UHFFFAOYSA-N
MW540.63 g/mol
LogP3.38
Rot. Bonds6

About 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

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 (PubChem CID 164749381) has the molecular formula C29H32N8O3 and a molecular weight of 540.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID164749381
Molecular FormulaC29H32N8O3
Molecular Weight540.63 g/mol
Exact Mass540.26
IUPAC Name10-[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
SMILESCC(C)n1cc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn(C)c2=O)nn1
InChIInChI=1S/C29H32N8O3/c1-17(2)37-15-25(32-33-37)31-22-10-19(14-34(5)27(22)39)20-6-7-30-26(21(20)16-38)36-9-8-35-23(28(36)40)11-18-12-29(3,4)13-24(18)35/h6-11,14-15,17,31,38H,12-13,16H2,1-5H3
InChIKeyGSWVWDGNOWIGEE-UHFFFAOYSA-N
XLogP3.38
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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-[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
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
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
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
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-[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
2-[3-(hydroxymethyl)-4-[5-[[5-(2-methoxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-pyridinyl]-6,7,8,9-tetrahydropyrazino[1,2-a]indol-1-one
CID 167345460
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-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-[[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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cc(Nc2cc(-c3ccnc(-n4ccn5c6c(cc5c4=O)CC(C)(C)C6)c3CO)cn(C)c2=O)nn1.
What is the InChIKey of 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?
The InChIKey is GSWVWDGNOWIGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O3/c1-17(2)37-15-25(32-33-37)31-22-10-19(14-34(5)27(22)39)20-6-7-30-26(21(20)16-38)36-9-8-35-23(28(36)40)11-18-12-29(3,4)13-24(18)35/h6-11,14-15,17,31,38H,12-13,16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 540.63 g/mol, XLogP of 3.38, 6 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-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 is sourced from PubChem (CID 164749381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).