ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate

C43H52Cl2N4O8 — CID 175341084

About ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate

ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate (PubChem CID 175341084) has the molecular formula C43H52Cl2N4O8 and a molecular weight of 823.82 g/mol. Its IUPAC name is ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate
• PubChem CID: 175341084
• Molecular Formula: C43H52Cl2N4O8
• Molecular Weight: 823.82 g/mol
• Exact Mass: 822.32
• IUPAC Name: ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate
• SMILES: CCOC(=O)C1(CO)CCN(CCCOC2(COc3cc(OCc4cncc(C#N)c4)c(CNC(C)(CO)CO)cc3Cl)C=CC=C(c3ccccc3)C2(C)Cl)C1
• InChI: InChI=1S/C43H52Cl2N4O8/c1-4-54-39(53)42(29-52)14-16-49(26-42)15-9-17-57-43(13-8-12-35(41(43,3)45)33-10-6-5-7-11-33)30-56-38-20-37(55-25-32-18-31(21-46)22-47-23-32)34(19-36(38)44)24-48-40(2,27-50)28-51/h5-8,10-13,18-20,22-23,48,50-52H,4,9,14-17,24-30H2,1-3H3
• InChIKey: SDHQNIQQHJKXKG-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 166.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.82
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate?

The IUPAC name of ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate (CID 175341084) is ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate.

What is the SMILES notation for ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate?

The canonical SMILES for ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate is CCOC(=O)C1(CO)CCN(CCCOC2(COc3cc(OCc4cncc(C#N)c4)c(CNC(C)(CO)CO)cc3Cl)C=CC=C(c3ccccc3)C2(C)Cl)C1.

What is the InChIKey of ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate?

The InChIKey is SDHQNIQQHJKXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52Cl2N4O8/c1-4-54-39(53)42(29-52)14-16-49(26-42)15-9-17-57-43(13-8-12-35(41(43,3)45)33-10-6-5-7-11-33)30-56-38-20-37(55-25-32-18-31(21-46)22-47-23-32)34(19-36(38)44)24-48-40(2,27-50)28-51/h5-8,10-13,18-20,22-23,48,50-52H,4,9,14-17,24-30H2,1-3H3.

What are the key properties of ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate?

ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate has a molecular weight of 823.82 g/mol, XLogP of 5.44, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[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]-3-(hydroxymethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 175341084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).