2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C63H75ClN12O6 — CID 167011287

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167011287) has the molecular formula C63H75ClN12O6 and a molecular weight of 1131.82 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167011287
• Molecular Formula: C63H75ClN12O6
• Molecular Weight: 1131.82 g/mol
• Exact Mass: 1130.56
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCN3CCC(C(=O)N4CCC(CN5CCC(Cc6ccc(-n7c(-c8cc(O)c(C(C)C)cc8O)n[nH]c7=O)cc6)CC5)CC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C63H75ClN12O6/c1-4-57(79)75-32-31-74(39-48(75)15-23-65)59-49-22-30-73(54-10-6-8-45-7-5-9-52(64)58(45)54)40-53(49)66-62(67-59)82-34-33-70-26-20-46(21-27-70)61(80)72-28-18-44(19-29-72)38-71-24-16-43(17-25-71)35-42-11-13-47(14-12-42)76-60(68-69-63(76)81)51-37-55(77)50(41(2)3)36-56(51)78/h4-14,36-37,41,43-44,46,48,77-78H,1,15-22,24-35,38-40H2,2-3H3,(H,69,81)/t48-/m0/s1
• InChIKey: YNJYKHLQYAMFKB-DYVQZXGMSA-N
• XLogP: 8.32
• TPSA: 203.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.82
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167011287) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCN3CCC(C(=O)N4CCC(CN5CCC(Cc6ccc(-n7c(-c8cc(O)c(C(C)C)cc8O)n[nH]c7=O)cc6)CC5)CC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is YNJYKHLQYAMFKB-DYVQZXGMSA-N. The full InChI is InChI=1S/C63H75ClN12O6/c1-4-57(79)75-32-31-74(39-48(75)15-23-65)59-49-22-30-73(54-10-6-8-45-7-5-9-52(64)58(45)54)40-53(49)66-62(67-59)82-34-33-70-26-20-46(21-27-70)61(80)72-28-18-44(19-29-72)38-71-24-16-43(17-25-71)35-42-11-13-47(14-12-42)76-60(68-69-63(76)81)51-37-55(77)50(41(2)3)36-56(51)78/h4-14,36-37,41,43-44,46,48,77-78H,1,15-22,24-35,38-40H2,2-3H3,(H,69,81)/t48-/m0/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 1131.82 g/mol, XLogP of 8.32, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[4-[4-[[4-[[4-[3-(2,5-dihydroxy-4-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]piperidine-1-carbonyl]piperidin-1-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167011287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).