5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile

C40H42ClN5O4 — CID 135360959

About 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile

5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile (PubChem CID 135360959) has the molecular formula C40H42ClN5O4 and a molecular weight of 692.26 g/mol. Its IUPAC name is 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
• PubChem CID: 135360959
• Molecular Formula: C40H42ClN5O4
• Molecular Weight: 692.26 g/mol
• Exact Mass: 691.29
• IUPAC Name: 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile
• SMILES: Cc1c(COc2nc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(-c2ccc(C(O)CN(C)C)cc2)c1C
• InChI: InChI=1S/C40H42ClN5O4/c1-26-32(7-5-9-35(26)36-10-6-8-34(27(36)2)30-11-13-31(14-12-30)38(48)23-46(3)4)25-50-40-37(41)18-33(22-43-15-16-47)39(45-40)49-24-29-17-28(19-42)20-44-21-29/h5-14,17-18,20-21,38,43,47-48H,15-16,22-25H2,1-4H3
• InChIKey: PMEXUTUAEAYOMT-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 123.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.26
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile (CID 135360959) is 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile is Cc1c(COc2nc(OCc3cncc(C#N)c3)c(CNCCO)cc2Cl)cccc1-c1cccc(-c2ccc(C(O)CN(C)C)cc2)c1C.

What is the InChIKey of 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?

The InChIKey is PMEXUTUAEAYOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN5O4/c1-26-32(7-5-9-35(26)36-10-6-8-34(27(36)2)30-11-13-31(14-12-30)38(48)23-46(3)4)25-50-40-37(41)18-33(22-43-15-16-47)39(45-40)49-24-29-17-28(19-42)20-44-21-29/h5-14,17-18,20-21,38,43,47-48H,15-16,22-25H2,1-4H3.

What are the key properties of 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile?

5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile has a molecular weight of 692.26 g/mol, XLogP of 6.79, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-chloro-6-[[3-[3-[4-[2-(dimethylamino)-1-hydroxyethyl]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-[(2-hydroxyethylamino)methyl]-2-pyridinyl]oxymethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135360959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).