benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C45H49N7O4 — CID 175579694

About benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 175579694) has the molecular formula C45H49N7O4 and a molecular weight of 751.93 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 175579694
• Molecular Formula: C45H49N7O4
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.38
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(Oc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cc(OCc3ccccc3)cc3ccccc13)C2)[C@H]1CCCN1C
• InChI: InChI=1S/C45H49N7O4/c1-32(41-18-11-22-49(41)2)56-44-47-40-29-50(42-27-37(26-35-16-9-10-17-38(35)42)54-30-33-12-5-3-6-13-33)23-20-39(40)43(48-44)51-24-25-52(36(28-51)19-21-46)45(53)55-31-34-14-7-4-8-15-34/h3-10,12-17,26-27,32,36,41H,11,18-20,22-25,28-31H2,1-2H3/t32?,36-,41+/m0/s1
• InChIKey: FAMPPZYVMPKNFC-WARRJIFJSA-N
• XLogP: 7.37
• TPSA: 107.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 175579694) is benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(Oc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cc(OCc3ccccc3)cc3ccccc13)C2)[C@H]1CCCN1C.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is FAMPPZYVMPKNFC-WARRJIFJSA-N. The full InChI is InChI=1S/C45H49N7O4/c1-32(41-18-11-22-49(41)2)56-44-47-40-29-50(42-27-37(26-35-16-9-10-17-38(35)42)54-30-33-12-5-3-6-13-33)23-20-39(40)43(48-44)51-24-25-52(36(28-51)19-21-46)45(53)55-31-34-14-7-4-8-15-34/h3-10,12-17,26-27,32,36,41H,11,18-20,22-25,28-31H2,1-2H3/t32?,36-,41+/m0/s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 751.93 g/mol, XLogP of 7.37, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175579694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).