4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

C25H30N8O6 — CID 175001297

About 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (PubChem CID 175001297) has the molecular formula C25H30N8O6 and a molecular weight of 538.57 g/mol. Its IUPAC name is 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 175001297
• Molecular Formula: C25H30N8O6
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
• SMILES: COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CN(C(=O)O)CC4)c2)cc(OC)c1OC
• InChI: InChI=1S/C25H30N8O6/c1-37-18-9-14(10-19(38-2)21(18)39-3)32-12-20(27-13-32)29-24-28-16-6-8-31(25(35)36)11-15(16)23(30-24)33-7-4-5-17(33)22(26)34/h9-10,12-13,17H,4-8,11H2,1-3H3,(H2,26,34)(H,35,36)(H,28,29,30)/t17-/m0/s1
• InChIKey: KULKBQOAOGGQBP-KRWDZBQOSA-N
• XLogP: 1.92
• TPSA: 170.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (CID 175001297) is 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CN(C(=O)O)CC4)c2)cc(OC)c1OC.

What is the InChIKey of 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is KULKBQOAOGGQBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H30N8O6/c1-37-18-9-14(10-19(38-2)21(18)39-3)32-12-20(27-13-32)29-24-28-16-6-8-31(25(35)36)11-15(16)23(30-24)33-7-4-5-17(33)22(26)34/h9-10,12-13,17H,4-8,11H2,1-3H3,(H2,26,34)(H,35,36)(H,28,29,30)/t17-/m0/s1.

What are the key properties of 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 538.57 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175001297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).