N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide

C25H31N5O5S — CID 166323090

About N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide

N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide (PubChem CID 166323090) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide
• PubChem CID: 166323090
• Molecular Formula: C25H31N5O5S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.20
• IUPAC Name: N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide
• SMILES: CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCc4c(cccc4NS(C)(=O)=O)C3)cc(C(C)C)nc21
• InChI: InChI=1S/C25H31N5O5S/c1-14(2)12-30-22-21(23(31)27-25(30)33)18(11-20(26-22)15(3)4)24(32)29-10-9-17-16(13-29)7-6-8-19(17)28-36(5,34)35/h6-8,11,14-15,28H,9-10,12-13H2,1-5H3,(H,27,31,33)
• InChIKey: PQCORYHRVIKQGV-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 134.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide?

The IUPAC name of N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide (CID 166323090) is N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide.

What is the SMILES notation for N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide?

The canonical SMILES for N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide is CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCc4c(cccc4NS(C)(=O)=O)C3)cc(C(C)C)nc21.

What is the InChIKey of N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide?

The InChIKey is PQCORYHRVIKQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-14(2)12-30-22-21(23(31)27-25(30)33)18(11-20(26-22)15(3)4)24(32)29-10-9-17-16(13-29)7-6-8-19(17)28-36(5,34)35/h6-8,11,14-15,28H,9-10,12-13H2,1-5H3,(H,27,31,33).

What are the key properties of N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide?

N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide has a molecular weight of 513.62 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-(2-methylpropyl)-2,4-dioxo-7-propan-2-ylpyrido[2,3-d]pyrimidine-5-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]methanesulfonamide is sourced from PubChem (CID 166323090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).