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

C40H51ClN4O7 — CID 175341094

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

5-[[4-chloro-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 175341094) has the molecular formula C40H51ClN4O7 and a molecular weight of 735.32 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-chloro-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• PubChem CID: 175341094
• Molecular Formula: C40H51ClN4O7
• Molecular Weight: 735.32 g/mol
• Exact Mass: 734.34
• IUPAC Name: 5-[[4-chloro-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
• SMILES: CCC(CO)(CO)NCc1cc(Cl)c(OC[C@]2(OCCCNCC(O)CO)C=CC=C(c3ccccc3)C2(C)C)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C40H51ClN4O7/c1-4-39(26-47,27-48)45-22-32-17-35(41)37(18-36(32)50-25-30-16-29(19-42)20-44-21-30)51-28-40(52-15-9-14-43-23-33(49)24-46)13-8-12-34(38(40,2)3)31-10-6-5-7-11-31/h5-8,10-13,16-18,20-21,33,43,45-49H,4,9,14-15,22-28H2,1-3H3/t33?,40-/m1/s1
• InChIKey: WKFAVKBFJOMWBC-RUPAOVHOSA-N
• XLogP: 4.56
• TPSA: 169.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.32
LogP ≤ 5	4.56
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-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?

The IUPAC name of 5-[[4-chloro-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 175341094) is 5-[[4-chloro-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[[4-chloro-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CCC(CO)(CO)NCc1cc(Cl)c(OC[C@]2(OCCCNCC(O)CO)C=CC=C(c3ccccc3)C2(C)C)cc1OCc1cncc(C#N)c1.

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

The InChIKey is WKFAVKBFJOMWBC-RUPAOVHOSA-N. The full InChI is InChI=1S/C40H51ClN4O7/c1-4-39(26-47,27-48)45-22-32-17-35(41)37(18-36(32)50-25-30-16-29(19-42)20-44-21-30)51-28-40(52-15-9-14-43-23-33(49)24-46)13-8-12-34(38(40,2)3)31-10-6-5-7-11-31/h5-8,10-13,16-18,20-21,33,43,45-49H,4,9,14-15,22-28H2,1-3H3/t33?,40-/m1/s1.

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

5-[[4-chloro-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 735.32 g/mol, XLogP of 4.56, 21 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-chloro-5-[[(1S)-1-[3-(2,3-dihydroxypropylamino)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-2-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 175341094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).