5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C42H55ClN4O7 — CID 175341162

About 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 175341162) has the molecular formula C42H55ClN4O7 and a molecular weight of 763.38 g/mol. Its IUPAC name is 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 175341162
• Molecular Formula: C42H55ClN4O7
• Molecular Weight: 763.38 g/mol
• Exact Mass: 762.38
• IUPAC Name: 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CCC(CO)(CO)NCCCOC1(COc2cc(OCc3cncc(C#N)c3)c(CNC(CC)(CO)CO)cc2Cl)C=CC=C(c2ccccc2)C1(C)C
• InChI: InChI=1S/C42H55ClN4O7/c1-5-40(26-48,27-49)46-16-11-17-54-42(15-10-14-35(39(42,3)4)33-12-8-7-9-13-33)30-53-38-20-37(52-25-32-18-31(21-44)22-45-23-32)34(19-36(38)43)24-47-41(6-2,28-50)29-51/h7-10,12-15,18-20,22-23,46-51H,5-6,11,16-17,24-30H2,1-4H3
• InChIKey: YEVTUSLCTXNCLD-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 169.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	763.38
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 175341162) is 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is CCC(CO)(CO)NCCCOC1(COc2cc(OCc3cncc(C#N)c3)c(CNC(CC)(CO)CO)cc2Cl)C=CC=C(c2ccccc2)C1(C)C.

What is the InChIKey of 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

The InChIKey is YEVTUSLCTXNCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55ClN4O7/c1-5-40(26-48,27-49)46-16-11-17-54-42(15-10-14-35(39(42,3)4)33-12-8-7-9-13-33)30-53-38-20-37(52-25-32-18-31(21-44)22-45-23-32)34(19-36(38)43)24-47-41(6-2,28-50)29-51/h7-10,12-15,18-20,22-23,46-51H,5-6,11,16-17,24-30H2,1-4H3.

What are the key properties of 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?

5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 763.38 g/mol, XLogP of 5.34, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-5-[[1-[3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 175341162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).