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

C36H44N6O2 — CID 158926122

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

benzyl 4-[2-[(2R)-3-(dimethylamino)-2-methylpropyl]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 158926122) has the molecular formula C36H44N6O2 and a molecular weight of 592.79 g/mol. Its IUPAC name is benzyl 4-[2-[(2R)-3-(dimethylamino)-2-methylpropyl]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[(2R)-3-(dimethylamino)-2-methylpropyl]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 158926122
• Molecular Formula: C36H44N6O2
• Molecular Weight: 592.79 g/mol
• Exact Mass: 592.35
• IUPAC Name: benzyl 4-[2-[(2R)-3-(dimethylamino)-2-methylpropyl]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(N2CCc3c(nc(C[C@@H](C)CN(C)C)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1
• InChI: InChI=1S/C36H44N6O2/c1-26-20-29-12-8-9-13-30(29)33(21-26)42-15-14-31-32(24-42)37-34(22-27(2)23-39(3)4)38-35(31)40-16-18-41(19-17-40)36(43)44-25-28-10-6-5-7-11-28/h5-13,20-21,27H,14-19,22-25H2,1-4H3/t27-/m1/s1
• InChIKey: MPWFOHGWBHQNAP-HHHXNRCGSA-N
• XLogP: 5.70
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.79
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[2-[(2R)-3-(dimethylamino)-2-methylpropyl]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 158926122) is benzyl 4-[2-[(2R)-3-(dimethylamino)-2-methylpropyl]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for benzyl 4-[2-[(2R)-3-(dimethylamino)-2-methylpropyl]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc(N2CCc3c(nc(C[C@@H](C)CN(C)C)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.

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

The InChIKey is MPWFOHGWBHQNAP-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H44N6O2/c1-26-20-29-12-8-9-13-30(29)33(21-26)42-15-14-31-32(24-42)37-34(22-27(2)23-39(3)4)38-35(31)40-16-18-41(19-17-40)36(43)44-25-28-10-6-5-7-11-28/h5-13,20-21,27H,14-19,22-25H2,1-4H3/t27-/m1/s1.

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

benzyl 4-[2-[(2R)-3-(dimethylamino)-2-methylpropyl]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 592.79 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[(2R)-3-(dimethylamino)-2-methylpropyl]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158926122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).