(2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

C31H36N8O4 — CID 142498344

About (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 142498344) has the molecular formula C31H36N8O4 and a molecular weight of 584.68 g/mol. Its IUPAC name is (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 142498344
• Molecular Formula: C31H36N8O4
• Molecular Weight: 584.68 g/mol
• Exact Mass: 584.29
• IUPAC Name: (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
• SMILES: COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCN(Cc3ccccc3)C4)c2)cc(OC)c1OC
• InChI: InChI=1S/C31H36N8O4/c1-41-25-14-21(15-26(42-2)28(25)43-3)38-18-27(33-19-38)35-30-22-11-13-37(16-20-8-5-4-6-9-20)17-23(22)34-31(36-30)39-12-7-10-24(39)29(32)40/h4-6,8-9,14-15,18-19,24H,7,10-13,16-17H2,1-3H3,(H2,32,40)(H,34,35,36)/t24-/m0/s1
• InChIKey: OPNQGHVFEJCSSV-DEOSSOPVSA-N
• XLogP: 3.44
• TPSA: 132.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.68
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide (CID 142498344) is (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4C(N)=O)nc4c3CCN(Cc3ccccc3)C4)c2)cc(OC)c1OC.

What is the InChIKey of (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is OPNQGHVFEJCSSV-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H36N8O4/c1-41-25-14-21(15-26(42-2)28(25)43-3)38-18-27(33-19-38)35-30-22-11-13-37(16-20-8-5-4-6-9-20)17-23(22)34-31(36-30)39-12-7-10-24(39)29(32)40/h4-6,8-9,14-15,18-19,24H,7,10-13,16-17H2,1-3H3,(H2,32,40)(H,34,35,36)/t24-/m0/s1.

What are the key properties of (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 584.68 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[7-benzyl-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142498344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).