[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

C33H37N7O4S — CID 86684380

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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (PubChem CID 86684380) has the molecular formula C33H37N7O4S and a molecular weight of 627.77 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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
• PubChem CID: 86684380
• Molecular Formula: C33H37N7O4S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.26
• 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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
• SMILES: CC(=O)OCc1c(-c2cc(Nc3nc4c(s3)CN(C)CC4)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
• InChI: InChI=1S/C33H37N7O4S/c1-19(41)44-18-23-22(21-12-25(30(42)38(5)16-21)36-32-35-24-7-9-37(4)17-28(24)45-32)6-8-34-29(23)40-11-10-39-26(31(40)43)13-20-14-33(2,3)15-27(20)39/h6,8,12-13,16H,7,9-11,14-15,17-18H2,1-5H3,(H,35,36)
• InChIKey: PXFSGCQWSLBECD-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 86684380) 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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3nc4c(s3)CN(C)CC4)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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?

The InChIKey is PXFSGCQWSLBECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4S/c1-19(41)44-18-23-22(21-12-25(30(42)38(5)16-21)36-32-35-24-7-9-37(4)17-28(24)45-32)6-8-34-29(23)40-11-10-39-26(31(40)43)13-20-14-33(2,3)15-27(20)39/h6,8,12-13,16H,7,9-11,14-15,17-18H2,1-5H3,(H,35,36).

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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 627.77 g/mol, XLogP of 4.29, 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-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).