ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate

C42H52N6O4 — CID 175833395

About ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate

ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate (PubChem CID 175833395) has the molecular formula C42H52N6O4 and a molecular weight of 704.92 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate
• PubChem CID: 175833395
• Molecular Formula: C42H52N6O4
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.41
• IUPAC Name: ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate
• SMILES: CCOC(=O)CCCCN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(OCc3ccccc3)cc3ccccc13)C2
• InChI: InChI=1S/C42H52N6O4/c1-2-50-40(49)16-8-9-20-46-21-10-14-34(46)29-52-42-44-38-27-47(22-19-37(38)41(45-42)48-25-32-17-18-33(26-48)43-32)39-24-35(23-31-13-6-7-15-36(31)39)51-28-30-11-4-3-5-12-30/h3-7,11-13,15,23-24,32-34,43H,2,8-10,14,16-22,25-29H2,1H3/t32?,33?,34-/m0/s1
• InChIKey: PVLYNWMBWWXBMK-PZIMRNDGSA-N
• XLogP: 6.29
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate?

The IUPAC name of ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate (CID 175833395) is ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate.

What is the SMILES notation for ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate?

The canonical SMILES for ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate is CCOC(=O)CCCCN1CCC[C@H]1COc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(OCc3ccccc3)cc3ccccc13)C2.

What is the InChIKey of ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate?

The InChIKey is PVLYNWMBWWXBMK-PZIMRNDGSA-N. The full InChI is InChI=1S/C42H52N6O4/c1-2-50-40(49)16-8-9-20-46-21-10-14-34(46)29-52-42-44-38-27-47(22-19-37(38)41(45-42)48-25-32-17-18-33(26-48)43-32)39-24-35(23-31-13-6-7-15-36(31)39)51-28-30-11-4-3-5-12-30/h3-7,11-13,15,23-24,32-34,43H,2,8-10,14,16-22,25-29H2,1H3/t32?,33?,34-/m0/s1.

What are the key properties of ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate?

ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate has a molecular weight of 704.92 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[(2S)-2-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentanoate is sourced from PubChem (CID 175833395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).