(3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid

C38H41Cl2N5O4 — CID 156560252

About (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 156560252) has the molecular formula C38H41Cl2N5O4 and a molecular weight of 702.68 g/mol. Its IUPAC name is (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 156560252
• Molecular Formula: C38H41Cl2N5O4
• Molecular Weight: 702.68 g/mol
• Exact Mass: 701.25
• IUPAC Name: (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CNCCNC(C)O)cc5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C38H41Cl2N5O4/c1-24(46)42-15-14-41-19-25-9-11-26(12-10-25)30-5-3-7-32(37(30)40)31-6-4-8-35-33(31)20-43-45(35)23-28-18-36(49-2)29(17-34(28)39)22-44-16-13-27(21-44)38(47)48/h3-12,17-18,20,24,27,41-42,46H,13-16,19,21-23H2,1-2H3,(H,47,48)/t24?,27-/m1/s1
• InChIKey: CHGYVQZIHSXZQE-LFHRXCRSSA-N
• XLogP: 6.66
• TPSA: 111.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.68
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid (CID 156560252) is (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(Cn2ncc3c(-c4cccc(-c5ccc(CNCCNC(C)O)cc5)c4Cl)cccc32)c(Cl)cc1CN1CC[C@@H](C(=O)O)C1.

What is the InChIKey of (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is CHGYVQZIHSXZQE-LFHRXCRSSA-N. The full InChI is InChI=1S/C38H41Cl2N5O4/c1-24(46)42-15-14-41-19-25-9-11-26(12-10-25)30-5-3-7-32(37(30)40)31-6-4-8-35-33(31)20-43-45(35)23-28-18-36(49-2)29(17-34(28)39)22-44-16-13-27(21-44)38(47)48/h3-12,17-18,20,24,27,41-42,46H,13-16,19,21-23H2,1-2H3,(H,47,48)/t24?,27-/m1/s1.

What are the key properties of (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 702.68 g/mol, XLogP of 6.66, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[5-chloro-4-[[4-[2-chloro-3-[4-[[2-(1-hydroxyethylamino)ethylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 156560252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).