N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide

C38H44Cl2N4O8 — CID 175341242

About N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide

N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide (PubChem CID 175341242) has the molecular formula C38H44Cl2N4O8 and a molecular weight of 755.70 g/mol. Its IUPAC name is N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide.

Molecular Properties

• Compound Name: N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide
• PubChem CID: 175341242
• Molecular Formula: C38H44Cl2N4O8
• Molecular Weight: 755.70 g/mol
• Exact Mass: 754.25
• IUPAC Name: N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide
• SMILES: CC(CO)(CO)NCc1cc(Cl)c(OCC2(OCCCNC(=O)C(O)CO)C=CC=C(c3ccccc3)C2(C)Cl)cc1OCc1cncc(C#N)c1
• InChI: InChI=1S/C38H44Cl2N4O8/c1-36(23-46,24-47)44-20-29-15-31(39)34(16-33(29)50-22-27-14-26(17-41)18-42-19-27)51-25-38(52-13-7-12-43-35(49)32(48)21-45)11-6-10-30(37(38,2)40)28-8-4-3-5-9-28/h3-6,8-11,14-16,18-19,32,44-48H,7,12-13,20-25H2,1-2H3,(H,43,49)
• InChIKey: BGYROVIHYDVFSA-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 186.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.70
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide?

The IUPAC name of N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide (CID 175341242) is N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide.

What is the SMILES notation for N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide?

The canonical SMILES for N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide is CC(CO)(CO)NCc1cc(Cl)c(OCC2(OCCCNC(=O)C(O)CO)C=CC=C(c3ccccc3)C2(C)Cl)cc1OCc1cncc(C#N)c1.

What is the InChIKey of N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide?

The InChIKey is BGYROVIHYDVFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44Cl2N4O8/c1-36(23-46,24-47)44-20-29-15-31(39)34(16-33(29)50-22-27-14-26(17-41)18-42-19-27)51-25-38(52-13-7-12-43-35(49)32(48)21-45)11-6-10-30(37(38,2)40)28-8-4-3-5-9-28/h3-6,8-11,14-16,18-19,32,44-48H,7,12-13,20-25H2,1-2H3,(H,43,49).

What are the key properties of N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide?

N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide has a molecular weight of 755.70 g/mol, XLogP of 3.66, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-chloro-1-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]-6-methyl-5-phenylcyclohexa-2,4-dien-1-yl]oxypropyl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 175341242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).