N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide

C41H44ClIN8O3 — CID 167457701

About N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide

N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide (PubChem CID 167457701) has the molecular formula C41H44ClIN8O3 and a molecular weight of 859.21 g/mol. Its IUPAC name is N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide.

Molecular Properties

• Compound Name: N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide
• PubChem CID: 167457701
• Molecular Formula: C41H44ClIN8O3
• Molecular Weight: 859.21 g/mol
• Exact Mass: 858.23
• IUPAC Name: N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCNC(=O)c3cccc(I)c3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C41H44ClIN8O3/c1-2-37(52)51-23-22-50(25-31(51)15-17-44)39-33-16-21-49(36-14-5-9-28-8-4-13-34(42)38(28)36)26-35(33)46-41(47-39)54-27-32-12-6-19-48(32)20-7-18-45-40(53)29-10-3-11-30(43)24-29/h2-5,8-11,13-14,24,31-32H,1,6-7,12,15-16,18-23,25-27H2,(H,45,53)/t31-,32-/m0/s1
• InChIKey: WEYJHASIQMYDEX-ACHIHNKUSA-N
• XLogP: 6.23
• TPSA: 117.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.21
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide?

The IUPAC name of N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide (CID 167457701) is N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide.

What is the SMILES notation for N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide?

The canonical SMILES for N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3CCCNC(=O)c3cccc(I)c3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide?

The InChIKey is WEYJHASIQMYDEX-ACHIHNKUSA-N. The full InChI is InChI=1S/C41H44ClIN8O3/c1-2-37(52)51-23-22-50(25-31(51)15-17-44)39-33-16-21-49(36-14-5-9-28-8-4-13-34(42)38(28)36)26-35(33)46-41(47-39)54-27-32-12-6-19-48(32)20-7-18-45-40(53)29-10-3-11-30(43)24-29/h2-5,8-11,13-14,24,31-32H,1,6-7,12,15-16,18-23,25-27H2,(H,45,53)/t31-,32-/m0/s1.

What are the key properties of N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide?

N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide has a molecular weight of 859.21 g/mol, XLogP of 6.23, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2S)-2-[[7-(8-chloronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-3-iodobenzamide is sourced from PubChem (CID 167457701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).