[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

C29H31N7O4S — CID 86684507

IUPAC[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
SMILESCC(=O)OCc1c(-c2cc(Nc3nnc(C)s3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C29H31N7O4S/c1-16-32-33-28(41-16)31-22-10-19(14-34(5)26(22)38)20-6-7-30-25(21(20)15-40-17(2)37)36-9-8-35-23(27(36)39)11-18-12-29(3,4)13-24(18)35/h6-7,10-11,14H,8-9,12-13,15H2,1-5H3,(H,31,33)
InChIKeyADJATEVTUVLYRU-UHFFFAOYSA-N
MW573.68 g/mol
LogP4.00
Rot. Bonds6

About [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

[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 (PubChem CID 86684507) has the molecular formula C29H31N7O4S and a molecular weight of 573.68 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-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
PubChem CID86684507
Molecular FormulaC29H31N7O4S
Molecular Weight573.68 g/mol
Exact Mass573.22
IUPAC Name[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
SMILESCC(=O)OCc1c(-c2cc(Nc3nnc(C)s3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C29H31N7O4S/c1-16-32-33-28(41-16)31-22-10-19(14-34(5)26(22)38)20-6-7-30-25(21(20)15-40-17(2)37)36-9-8-35-23(27(36)39)11-18-12-29(3,4)13-24(18)35/h6-7,10-11,14H,8-9,12-13,15H2,1-5H3,(H,31,33)
InChIKeyADJATEVTUVLYRU-UHFFFAOYSA-N
XLogP4.00
TPSA124.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 54.00
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-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate with MolForge

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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-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 86684507) is [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.
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-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3nnc(C)s3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O.
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-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The InChIKey is ADJATEVTUVLYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O4S/c1-16-32-33-28(41-16)31-22-10-19(14-34(5)26(22)38)20-6-7-30-25(21(20)15-40-17(2)37)36-9-8-35-23(27(36)39)11-18-12-29(3,4)13-24(18)35/h6-7,10-11,14H,8-9,12-13,15H2,1-5H3,(H,31,33).
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-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-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-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 573.68 g/mol, XLogP of 4.00, 6 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-[1-methyl-5-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).