tert-butyl 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-carboxylate

C29H38N8O6 — CID 137363374

About tert-butyl 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-carboxylate

tert-butyl 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-carboxylate (PubChem CID 137363374) has the molecular formula C29H38N8O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is tert-butyl 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-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 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-carboxylate
• PubChem CID: 137363374
• Molecular Formula: C29H38N8O6
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.29
• IUPAC Name: tert-butyl 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-carboxylate
• SMILES: COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CN(C(=O)OC(C)(C)C)CC4)c2)cc(OC)c1OC
• InChI: InChI=1S/C29H38N8O6/c1-29(2,3)43-28(39)35-11-9-19-18(14-35)26(37-10-7-8-20(37)25(30)38)34-27(32-19)33-23-15-36(16-31-23)17-12-21(40-4)24(42-6)22(13-17)41-5/h12-13,15-16,20H,7-11,14H2,1-6H3,(H2,30,38)(H,32,33,34)/t20-/m0/s1
• InChIKey: JCIRJNXWIAPICB-FQEVSTJZSA-N
• XLogP: 3.18
• TPSA: 159.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-carboxylate?

The IUPAC name of tert-butyl 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-carboxylate (CID 137363374) is tert-butyl 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-carboxylate.

What is the SMILES notation for tert-butyl 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-carboxylate?

The canonical SMILES for tert-butyl 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-carboxylate is COc1cc(-n2cnc(Nc3nc4c(c(N5CCC[C@H]5C(N)=O)n3)CN(C(=O)OC(C)(C)C)CC4)c2)cc(OC)c1OC.

What is the InChIKey of tert-butyl 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-carboxylate?

The InChIKey is JCIRJNXWIAPICB-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H38N8O6/c1-29(2,3)43-28(39)35-11-9-19-18(14-35)26(37-10-7-8-20(37)25(30)38)34-27(32-19)33-23-15-36(16-31-23)17-12-21(40-4)24(42-6)22(13-17)41-5/h12-13,15-16,20H,7-11,14H2,1-6H3,(H2,30,38)(H,32,33,34)/t20-/m0/s1.

What are the key properties of tert-butyl 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-carboxylate?

tert-butyl 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-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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-carboxylate is sourced from PubChem (CID 137363374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).