tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate

C41H45ClN4O6 — CID 22135023

About tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 22135023) has the molecular formula C41H45ClN4O6 and a molecular weight of 725.29 g/mol. Its IUPAC name is tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 22135023
• Molecular Formula: C41H45ClN4O6
• Molecular Weight: 725.29 g/mol
• Exact Mass: 724.30
• IUPAC Name: tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
• SMILES: COc1ccc(CN(c2ccc3ccccc3c2)C(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)c2ccc3c(Cl)c[nH]c3c2)c(OC)c1
• InChI: InChI=1S/C41H45ClN4O6/c1-41(2,3)52-40(49)45-18-16-26(17-19-45)23-44-39(48)37(38(47)29-12-15-33-34(42)24-43-35(33)21-29)46(25-30-11-14-32(50-4)22-36(30)51-5)31-13-10-27-8-6-7-9-28(27)20-31/h6-15,20-22,24,26,37,43H,16-19,23,25H2,1-5H3,(H,44,48)
• InChIKey: OSCZJBGGCMKZFE-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 113.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.29
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate (CID 22135023) is tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate is COc1ccc(CN(c2ccc3ccccc3c2)C(C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)c2ccc3c(Cl)c[nH]c3c2)c(OC)c1.

What is the InChIKey of tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is OSCZJBGGCMKZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClN4O6/c1-41(2,3)52-40(49)45-18-16-26(17-19-45)23-44-39(48)37(38(47)29-12-15-33-34(42)24-43-35(33)21-29)46(25-30-11-14-32(50-4)22-36(30)51-5)31-13-10-27-8-6-7-9-28(27)20-31/h6-15,20-22,24,26,37,43H,16-19,23,25H2,1-5H3,(H,44,48).

What are the key properties of tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 725.29 g/mol, XLogP of 8.01, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[3-(3-chloro-1H-indol-6-yl)-2-[(2,4-dimethoxyphenyl)methyl-naphthalen-2-ylamino]-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 22135023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).