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

C43H53ClN6O5 — CID 170329502

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

tert-butyl 4-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate (PubChem CID 170329502) has the molecular formula C43H53ClN6O5 and a molecular weight of 769.39 g/mol. Its IUPAC name is tert-butyl 4-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
• PubChem CID: 170329502
• Molecular Formula: C43H53ClN6O5
• Molecular Weight: 769.39 g/mol
• Exact Mass: 768.38
• IUPAC Name: tert-butyl 4-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC[C@@](C)(CN4CCN(C(=O)OC(C)(C)C)CC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C43H53ClN6O5/c1-42(2,3)55-41(52)50-22-18-48(19-23-50)29-43(4)14-12-36(30-6-8-33(44)9-7-30)32(26-43)28-47-16-20-49(21-17-47)34-10-11-37(40(51)53-5)38(25-34)54-35-24-31-13-15-45-39(31)46-27-35/h6-11,13,15,24-25,27H,12,14,16-23,26,28-29H2,1-5H3,(H,45,46)/t43-/m1/s1
• InChIKey: MJGSXXYOSBVMAE-VZUYHUTRSA-N
• XLogP: 8.11
• TPSA: 103.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.39
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate (CID 170329502) is tert-butyl 4-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC[C@@](C)(CN4CCN(C(=O)OC(C)(C)C)CC4)C3)CC2)cc1Oc1cnc2[nH]ccc2c1.

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

The InChIKey is MJGSXXYOSBVMAE-VZUYHUTRSA-N. The full InChI is InChI=1S/C43H53ClN6O5/c1-42(2,3)55-41(52)50-22-18-48(19-23-50)29-43(4)14-12-36(30-6-8-33(44)9-7-30)32(26-43)28-47-16-20-49(21-17-47)34-10-11-37(40(51)53-5)38(25-34)54-35-24-31-13-15-45-39(31)46-27-35/h6-11,13,15,24-25,27H,12,14,16-23,26,28-29H2,1-5H3,(H,45,46)/t43-/m1/s1.

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

tert-butyl 4-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate has a molecular weight of 769.39 g/mol, XLogP of 8.11, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(1R)-4-(4-chlorophenyl)-3-[[4-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-1-methylcyclohex-3-en-1-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 170329502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).