4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide

C37H44N6O2 — CID 167700921

About 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide (PubChem CID 167700921) has the molecular formula C37H44N6O2 and a molecular weight of 604.80 g/mol. Its IUPAC name is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
• PubChem CID: 167700921
• Molecular Formula: C37H44N6O2
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.35
• IUPAC Name: 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide
• SMILES: C=CC(=O)N1CCN(c2cc(C(=O)NCCC3CCCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C37H44N6O2/c1-3-35(44)43-22-21-42(24-29(43)15-18-38)34-23-31(37(45)39-19-16-27-10-5-4-6-11-27)40-32-25-41(20-17-30(32)34)33-14-8-13-28-12-7-9-26(2)36(28)33/h3,7-9,12-14,23,27,29H,1,4-6,10-11,15-17,19-22,24-25H2,2H3,(H,39,45)/t29-/m0/s1
• InChIKey: YJJIHNLBDGTPBD-LJAQVGFWSA-N
• XLogP: 5.92
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

The IUPAC name of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide (CID 167700921) is 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide.

What is the SMILES notation for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

The canonical SMILES for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide is C=CC(=O)N1CCN(c2cc(C(=O)NCCC3CCCCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

The InChIKey is YJJIHNLBDGTPBD-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H44N6O2/c1-3-35(44)43-22-21-42(24-29(43)15-18-38)34-23-31(37(45)39-19-16-27-10-5-4-6-11-27)40-32-25-41(20-17-30(32)34)33-14-8-13-28-12-7-9-26(2)36(28)33/h3,7-9,12-14,23,27,29H,1,4-6,10-11,15-17,19-22,24-25H2,2H3,(H,39,45)/t29-/m0/s1.

What are the key properties of 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide?

4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide has a molecular weight of 604.80 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-N-(2-cyclohexylethyl)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxamide is sourced from PubChem (CID 167700921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).