7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C31H36ClN5O — CID 160869124

About 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 160869124) has the molecular formula C31H36ClN5O and a molecular weight of 530.12 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 160869124
• Molecular Formula: C31H36ClN5O
• Molecular Weight: 530.12 g/mol
• Exact Mass: 529.26
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: [C-]#[N+]C[C@@H]1CCCC(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1
• InChI: InChI=1S/C31H36ClN5O/c1-33-18-21-7-3-10-23(17-21)30-25-14-16-37(28-13-5-9-22-8-4-12-26(32)29(22)28)19-27(25)34-31(35-30)38-20-24-11-6-15-36(24)2/h4-5,8-9,12-13,21,23-24H,3,6-7,10-11,14-20H2,2H3/t21-,23?,24+/m1/s1
• InChIKey: DWHZEBSUTDOOFU-NXIFTKICSA-N
• XLogP: 6.51
• TPSA: 45.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.12
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 160869124) is 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is [C-]#[N+]C[C@@H]1CCCC(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is DWHZEBSUTDOOFU-NXIFTKICSA-N. The full InChI is InChI=1S/C31H36ClN5O/c1-33-18-21-7-3-10-23(17-21)30-25-14-16-37(28-13-5-9-22-8-4-12-26(32)29(22)28)19-27(25)34-31(35-30)38-20-24-11-6-15-36(24)2/h4-5,8-9,12-13,21,23-24H,3,6-7,10-11,14-20H2,2H3/t21-,23?,24+/m1/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 530.12 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 160869124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).