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

C43H41ClN6O4 — CID 135181619

IUPAC(E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile
SMILESC=N/C=C(C#N)\C=C(/C)COc1cc(OCc2cccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3C)c2C)c(Cl)cc1C=O
InChIInChI=1S/C43H41ClN6O4/c1-27(15-30(19-45)20-46-4)25-53-40-18-41(38(44)17-34(40)24-51)54-26-33-7-5-8-36(28(33)2)37-9-6-10-39(29(37)3)49-43-42-32(11-13-47-43)16-31(21-48-42)22-50-14-12-35(52)23-50/h5-11,13,15-18,20-21,24,35,52H,4,12,14,22-23,25-26H2,1-3H3,(H,47,49)/b27-15+,30-20+/t35-/m1/s1
InChIKeyKBGKPDCINZAYRG-ZDEDLQCWSA-N
MW741.29 g/mol
LogP8.70
Rot. Bonds14

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

(E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile (PubChem CID 135181619) has the molecular formula C43H41ClN6O4 and a molecular weight of 741.29 g/mol. Its IUPAC name is (E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile.

Molecular Properties

Compound Name(E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile
PubChem CID135181619
Molecular FormulaC43H41ClN6O4
Molecular Weight741.29 g/mol
Exact Mass740.29
IUPAC Name(E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile
SMILESC=N/C=C(C#N)\C=C(/C)COc1cc(OCc2cccc(-c3cccc(Nc4nccc5cc(CN6CC[C@@H](O)C6)cnc45)c3C)c2C)c(Cl)cc1C=O
InChIInChI=1S/C43H41ClN6O4/c1-27(15-30(19-45)20-46-4)25-53-40-18-41(38(44)17-34(40)24-51)54-26-33-7-5-8-36(28(33)2)37-9-6-10-39(29(37)3)49-43-42-32(11-13-47-43)16-31(21-48-42)22-50-14-12-35(52)23-50/h5-11,13,15-18,20-21,24,35,52H,4,12,14,22-23,25-26H2,1-3H3,(H,47,49)/b27-15+,30-20+/t35-/m1/s1
InChIKeyKBGKPDCINZAYRG-ZDEDLQCWSA-N
XLogP8.70
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.29
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile?
The IUPAC name of (E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile (CID 135181619) is (E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile.
What is the SMILES notation for (E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile?
The canonical SMILES for (E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]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)cc1C=O.
What is the InChIKey of (E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile?
The InChIKey is KBGKPDCINZAYRG-ZDEDLQCWSA-N. The full InChI is InChI=1S/C43H41ClN6O4/c1-27(15-30(19-45)20-46-4)25-53-40-18-41(38(44)17-34(40)24-51)54-26-33-7-5-8-36(28(33)2)37-9-6-10-39(29(37)3)49-43-42-32(11-13-47-43)16-31(21-48-42)22-50-14-12-35(52)23-50/h5-11,13,15-18,20-21,24,35,52H,4,12,14,22-23,25-26H2,1-3H3,(H,47,49)/b27-15+,30-20+/t35-/m1/s1.
What are the key properties of (E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile?
(E,2E)-5-[4-chloro-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile has a molecular weight of 741.29 g/mol, XLogP of 8.70, 14 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-2-formyl-5-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]-4-methyl-2-[(methylideneamino)methylidene]pent-3-enenitrile is sourced from PubChem (CID 135181619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).