tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

C40H52ClN5O5 — CID 142888677

About tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 142888677) has the molecular formula C40H52ClN5O5 and a molecular weight of 718.34 g/mol. Its IUPAC name is tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 142888677
• Molecular Formula: C40H52ClN5O5
• Molecular Weight: 718.34 g/mol
• Exact Mass: 717.37
• IUPAC Name: tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CCC1CN(C(Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C40H52ClN5O5/c1-6-33-26-44(35(37(48)42-5)24-28-13-16-29-10-7-8-11-30(29)22-28)20-21-46(33)38(49)34(23-27-14-17-32(41)18-15-27)43-36(47)31-12-9-19-45(25-31)39(50)51-40(2,3)4/h7-8,10-11,13-18,22,31,33-35H,6,9,12,19-21,23-26H2,1-5H3,(H,42,48)(H,43,47)
• InChIKey: HIKCYPMZPJVPPB-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.34
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 142888677) is tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is CCC1CN(C(Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is HIKCYPMZPJVPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52ClN5O5/c1-6-33-26-44(35(37(48)42-5)24-28-13-16-29-10-7-8-11-30(29)22-28)20-21-46(33)38(49)34(23-27-14-17-32(41)18-15-27)43-36(47)31-12-9-19-45(25-31)39(50)51-40(2,3)4/h7-8,10-11,13-18,22,31,33-35H,6,9,12,19-21,23-26H2,1-5H3,(H,42,48)(H,43,47).

What are the key properties of tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 718.34 g/mol, XLogP of 5.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-(4-chlorophenyl)-1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 142888677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).