(E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile

C49H54ClN7O3 — CID 135182040

About (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile

(E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile (PubChem CID 135182040) has the molecular formula C49H54ClN7O3 and a molecular weight of 824.47 g/mol. Its IUPAC name is (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile.

Molecular Properties

• Compound Name: (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile
• PubChem CID: 135182040
• Molecular Formula: C49H54ClN7O3
• Molecular Weight: 824.47 g/mol
• Exact Mass: 823.40
• IUPAC Name: (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile
• SMILES: C=N/C=C(C#N)\C=C(/C)COc1cc(OCc2cccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3C)c2C)c(Cl)cc1CN1CCCC[C@H]1C
• InChI: InChI=1S/C49H54ClN7O3/c1-32(20-36(24-51)25-52-5)30-59-46-23-47(44(50)22-40(46)28-57-18-7-6-10-33(57)2)60-31-39-11-8-12-42(34(39)3)43-13-9-14-45(35(43)4)55-49-48-38(15-17-53-49)21-37(26-54-48)27-56-19-16-41(58)29-56/h8-9,11-15,17,20-23,25-26,33,41,58H,5-7,10,16,18-19,27-31H2,1-4H3,(H,53,55)/b32-20+,36-25+/t33-,41-/m1/s1
• InChIKey: WJRYAUBZQKZNRG-OYFQBSEOSA-N
• XLogP: 10.26
• TPSA: 119.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.47
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile?

The IUPAC name of (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile (CID 135182040) is (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile.

What is the SMILES notation for (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile?

The canonical SMILES for (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile is C=N/C=C(C#N)\C=C(/C)COc1cc(OCc2cccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3C)c2C)c(Cl)cc1CN1CCCC[C@H]1C.

What is the InChIKey of (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile?

The InChIKey is WJRYAUBZQKZNRG-OYFQBSEOSA-N. The full InChI is InChI=1S/C49H54ClN7O3/c1-32(20-36(24-51)25-52-5)30-59-46-23-47(44(50)22-40(46)28-57-18-7-6-10-33(57)2)60-31-39-11-8-12-42(34(39)3)43-13-9-14-45(35(43)4)55-49-48-38(15-17-53-49)21-37(26-54-48)27-56-19-16-41(58)29-56/h8-9,11-15,17,20-23,25-26,33,41,58H,5-7,10,16,18-19,27-31H2,1-4H3,(H,53,55)/b32-20+,36-25+/t33-,41-/m1/s1.

What are the key properties of (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile?

(E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile has a molecular weight of 824.47 g/mol, XLogP of 10.26, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2E)-5-[4-chloro-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile is sourced from PubChem (CID 135182040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).