tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate

C43H51ClN6O6 — CID 170583679

About tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate (PubChem CID 170583679) has the molecular formula C43H51ClN6O6 and a molecular weight of 783.37 g/mol. Its IUPAC name is tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate
• PubChem CID: 170583679
• Molecular Formula: C43H51ClN6O6
• Molecular Weight: 783.37 g/mol
• Exact Mass: 782.36
• IUPAC Name: tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C43H51ClN6O6/c1-42(2,3)56-41(53)50-22-20-49(21-23-50)40(52)43(4)14-12-35(29-6-8-32(44)9-7-29)31(26-43)28-47-16-18-48(19-17-47)33-10-11-36(39(51)54-5)37(25-33)55-34-24-30-13-15-45-38(30)46-27-34/h6-11,13,15,24-25,27H,12,14,16-23,26,28H2,1-5H3,(H,45,46)
• InChIKey: HEQDKTMRSHZUFO-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 120.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.37
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate (CID 170583679) is tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCC(C)(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate?

The InChIKey is HEQDKTMRSHZUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN6O6/c1-42(2,3)56-41(53)50-22-20-49(21-23-50)40(52)43(4)14-12-35(29-6-8-32(44)9-7-29)31(26-43)28-47-16-18-48(19-17-47)33-10-11-36(39(51)54-5)37(25-33)55-34-24-30-13-15-45-38(30)46-27-34/h6-11,13,15,24-25,27H,12,14,16-23,26,28H2,1-5H3,(H,45,46).

What are the key properties of tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 783.37 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 170583679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).