N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide

C28H28Cl2N6O3S — CID 138531341

About N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide

N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide (PubChem CID 138531341) has the molecular formula C28H28Cl2N6O3S and a molecular weight of 599.54 g/mol. Its IUPAC name is N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide
• PubChem CID: 138531341
• Molecular Formula: C28H28Cl2N6O3S
• Molecular Weight: 599.54 g/mol
• Exact Mass: 598.13
• IUPAC Name: N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide
• SMILES: O=C(NCCN1CCc2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2C1)C1CCOC1
• InChI: InChI=1S/C28H28Cl2N6O3S/c29-22-2-1-3-23(30)24(22)36-16-40-26-21(27(36)38)13-32-28(34-26)33-20-5-4-17-6-9-35(14-19(17)12-20)10-8-31-25(37)18-7-11-39-15-18/h1-5,12-13,18H,6-11,14-16H2,(H,31,37)(H,32,33,34)
• InChIKey: FJPIQLCOTBDBEH-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.54
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide?

The IUPAC name of N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide (CID 138531341) is N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide.

What is the SMILES notation for N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide?

The canonical SMILES for N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide is O=C(NCCN1CCc2ccc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)cc2C1)C1CCOC1.

What is the InChIKey of N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide?

The InChIKey is FJPIQLCOTBDBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O3S/c29-22-2-1-3-23(30)24(22)36-16-40-26-21(27(36)38)13-32-28(34-26)33-20-5-4-17-6-9-35(14-19(17)12-20)10-8-31-25(37)18-7-11-39-15-18/h1-5,12-13,18H,6-11,14-16H2,(H,31,37)(H,32,33,34).

What are the key properties of N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide?

N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide has a molecular weight of 599.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[7-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]oxolane-3-carboxamide is sourced from PubChem (CID 138531341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).