benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid

C77H88N14O9 — CID 159033127

About benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid

benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid (PubChem CID 159033127) has the molecular formula C77H88N14O9 and a molecular weight of 1353.64 g/mol. Its IUPAC name is benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid.

Molecular Properties

• Compound Name: benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid
• PubChem CID: 159033127
• Molecular Formula: C77H88N14O9
• Molecular Weight: 1353.64 g/mol
• Exact Mass: 1352.69
• IUPAC Name: benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid
• SMILES: C=O.O=CO.[C-]#[N+]CC1CN(c2nc(OC[C@]3(C)CCCN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(OC[C@]3(C)CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C38H43N7O3.C37H41N7O3.CH2O2.CH2O/c1-38(18-10-19-42(38)3)27-48-36-40-33-25-43(34-16-9-14-29-13-7-8-15-31(29)34)20-17-32(33)35(41-36)44-21-22-45(30(24-44)23-39-2)37(46)47-26-28-11-5-4-6-12-28;1-37(17-9-18-39-37)26-47-35-40-32-24-42(33-15-8-13-28-12-6-7-14-30(28)33)19-16-31(32)34(41-35)43-20-21-44(29(23-43)22-38-2)36(45)46-25-27-10-4-3-5-11-27;2-1-3;1-2/h4-9,11-16,30H,10,17-27H2,1,3H3;3-8,10-15,29,39H,9,16-26H2,1H3;1H,(H,2,3);1H2/t30?,38-;29?,37-;;/m00../s1
• InChIKey: JVCZPYPSXCIJCT-YBNIQMJHSA-N
• XLogP: 10.78
• TPSA: 220.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.64
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid?

The IUPAC name of benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid (CID 159033127) is benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid.

What is the SMILES notation for benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid?

The canonical SMILES for benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid is C=O.O=CO.[C-]#[N+]CC1CN(c2nc(OC[C@]3(C)CCCN3)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]CC1CN(c2nc(OC[C@]3(C)CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid?

The InChIKey is JVCZPYPSXCIJCT-YBNIQMJHSA-N. The full InChI is InChI=1S/C38H43N7O3.C37H41N7O3.CH2O2.CH2O/c1-38(18-10-19-42(38)3)27-48-36-40-33-25-43(34-16-9-14-29-13-7-8-15-31(29)34)20-17-32(33)35(41-36)44-21-22-45(30(24-44)23-39-2)37(46)47-26-28-11-5-4-6-12-28;1-37(17-9-18-39-37)26-47-35-40-32-24-42(33-15-8-13-28-12-6-7-14-30(28)33)19-16-31(32)34(41-35)43-20-21-44(29(23-43)22-38-2)36(45)46-25-27-10-4-3-5-11-27;2-1-3;1-2/h4-9,11-16,30H,10,17-27H2,1,3H3;3-8,10-15,29,39H,9,16-26H2,1H3;1H,(H,2,3);1H2/t30?,38-;29?,37-;;/m00../s1.

What are the key properties of benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid?

benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid has a molecular weight of 1353.64 g/mol, XLogP of 10.78, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid is sourced from PubChem (CID 159033127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).