tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate

C60H78N10O8 — CID 176580353

About tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176580353) has the molecular formula C60H78N10O8 and a molecular weight of 1067.35 g/mol. Its IUPAC name is tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 176580353
• Molecular Formula: C60H78N10O8
• Molecular Weight: 1067.35 g/mol
• Exact Mass: 1066.60
• IUPAC Name: tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCOc1cc(OC)ccc1CN(CC(=O)N1CCC[C@H](c2cccc(C(=O)N3CCN(CC4CCN(C(=O)c5ccc(N6CCN(Cc7cnc8cc(CC)c(=O)[nH]c8c7)CC6)cn5)CC4)CC3)c2)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C60H78N10O8/c1-7-44-33-52-53(63-56(44)72)31-43(35-61-52)38-65-23-27-66(28-24-65)49-15-17-51(62-36-49)58(74)67-21-18-42(19-22-67)37-64-25-29-68(30-26-64)57(73)46-12-9-11-45(32-46)47-13-10-20-69(39-47)55(71)41-70(59(75)78-60(3,4)5)40-48-14-16-50(76-6)34-54(48)77-8-2/h9,11-12,14-17,31-36,42,47H,7-8,10,13,18-30,37-41H2,1-6H3,(H,63,72)/t47-/m0/s1
• InChIKey: IVKOXQUMUSCIRE-MFERNQICSA-N
• XLogP: 7.06
• TPSA: 177.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.35
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate (CID 176580353) is tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate is CCOc1cc(OC)ccc1CN(CC(=O)N1CCC[C@H](c2cccc(C(=O)N3CCN(CC4CCN(C(=O)c5ccc(N6CCN(Cc7cnc8cc(CC)c(=O)[nH]c8c7)CC6)cn5)CC4)CC3)c2)C1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is IVKOXQUMUSCIRE-MFERNQICSA-N. The full InChI is InChI=1S/C60H78N10O8/c1-7-44-33-52-53(63-56(44)72)31-43(35-61-52)38-65-23-27-66(28-24-65)49-15-17-51(62-36-49)58(74)67-21-18-42(19-22-67)37-64-25-29-68(30-26-64)57(73)46-12-9-11-45(32-46)47-13-10-20-69(39-47)55(71)41-70(59(75)78-60(3,4)5)40-48-14-16-50(76-6)34-54(48)77-8-2/h9,11-12,14-17,31-36,42,47H,7-8,10,13,18-30,37-41H2,1-6H3,(H,63,72)/t47-/m0/s1.

What are the key properties of tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate?

tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1067.35 g/mol, XLogP of 7.06, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-ethoxy-4-methoxyphenyl)methyl]-N-[2-[(3R)-3-[3-[4-[[1-[5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]phenyl]piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176580353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).