4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid

C43H47ClN6O7 — CID 167363255

About 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid

4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 167363255) has the molecular formula C43H47ClN6O7 and a molecular weight of 795.34 g/mol. Its IUPAC name is 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
• PubChem CID: 167363255
• Molecular Formula: C43H47ClN6O7
• Molecular Weight: 795.34 g/mol
• Exact Mass: 794.32
• IUPAC Name: 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid
• SMILES: COc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)C4CCC(C(=O)O)CC4)cc3[N+](=O)[O-])c2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C43H47ClN6O7/c1-48(32-15-12-26(13-16-32)43(52)53)24-30-18-38(50(54)55)29(20-40(30)57-3)25-49-37-9-5-7-34(36(37)23-46-49)35-8-4-6-33(42(35)44)27-10-11-28(39(19-27)56-2)21-45-22-31-14-17-41(51)47-31/h4-11,18-20,23,26,31-32,45H,12-17,21-22,24-25H2,1-3H3,(H,47,51)(H,52,53)/t26?,31-,32?/m0/s1
• InChIKey: PXLCQDKHTIOAKT-OQMYMAOZSA-N
• XLogP: 7.44
• TPSA: 161.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.34
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid (CID 167363255) is 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid is COc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN(C)C4CCC(C(=O)O)CC4)cc3[N+](=O)[O-])c2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

The InChIKey is PXLCQDKHTIOAKT-OQMYMAOZSA-N. The full InChI is InChI=1S/C43H47ClN6O7/c1-48(32-15-12-26(13-16-32)43(52)53)24-30-18-38(50(54)55)29(20-40(30)57-3)25-49-37-9-5-7-34(36(37)23-46-49)35-8-4-6-33(42(35)44)27-10-11-28(39(19-27)56-2)21-45-22-31-14-17-41(51)47-31/h4-11,18-20,23,26,31-32,45H,12-17,21-22,24-25H2,1-3H3,(H,47,51)(H,52,53)/t26?,31-,32?/m0/s1.

What are the key properties of 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid?

4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 795.34 g/mol, XLogP of 7.44, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[2-chloro-3-[3-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]indazol-1-yl]methyl]-2-methoxy-5-nitrophenyl]methyl-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 167363255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).