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

C42H46N6O4 — CID 134326014

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

benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134326014) has the molecular formula C42H46N6O4 and a molecular weight of 698.87 g/mol. Its IUPAC name is benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 134326014
• Molecular Formula: C42H46N6O4
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.36
• IUPAC Name: benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CC(Oc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(c1cc(OCc3ccccc3)cc3ccccc13)C2)[C@H]1CCCN1
• InChI: InChI=1S/C42H46N6O4/c1-30(37-17-10-19-43-37)52-41-44-38-27-48(39-26-34(25-33-15-8-9-16-35(33)39)50-28-31-11-4-2-5-12-31)20-18-36(38)40(45-41)46-21-23-47(24-22-46)42(49)51-29-32-13-6-3-7-14-32/h2-9,11-16,25-26,30,37,43H,10,17-24,27-29H2,1H3/t30?,37-/m1/s1
• InChIKey: ONANNFFZHDYPPY-ZUTSRIDHSA-N
• XLogP: 6.75
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134326014) is benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(Oc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)CC3)n1)CCN(c1cc(OCc3ccccc3)cc3ccccc13)C2)[C@H]1CCCN1.

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

The InChIKey is ONANNFFZHDYPPY-ZUTSRIDHSA-N. The full InChI is InChI=1S/C42H46N6O4/c1-30(37-17-10-19-43-37)52-41-44-38-27-48(39-26-34(25-33-15-8-9-16-35(33)39)50-28-31-11-4-2-5-12-31)20-18-36(38)40(45-41)46-21-23-47(24-22-46)42(49)51-29-32-13-6-3-7-14-32/h2-9,11-16,25-26,30,37,43H,10,17-24,27-29H2,1H3/t30?,37-/m1/s1.

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

benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 698.87 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134326014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).