tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C48H61ClN6O5 — CID 170329496

About tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 170329496) has the molecular formula C48H61ClN6O5 and a molecular weight of 837.51 g/mol. Its IUPAC name is tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 170329496
• Molecular Formula: C48H61ClN6O5
• Molecular Weight: 837.51 g/mol
• Exact Mass: 836.44
• IUPAC Name: tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• SMILES: COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC[C@@](C)(CN4CCC5(CC4)CCN(C(=O)OC(C)(C)C)CC5)C3)CC2)cc1Oc1cnc2[nH]ccc2c1
• InChI: InChI=1S/C48H61ClN6O5/c1-46(2,3)60-45(57)55-22-17-48(18-23-55)15-20-53(21-16-48)33-47(4)14-12-40(34-6-8-37(49)9-7-34)36(30-47)32-52-24-26-54(27-25-52)38-10-11-41(44(56)58-5)42(29-38)59-39-28-35-13-19-50-43(35)51-31-39/h6-11,13,19,28-29,31H,12,14-18,20-27,30,32-33H2,1-5H3,(H,50,51)/t47-/m1/s1
• InChIKey: VJYKAPFWCCCHEY-QZNUWAOFSA-N
• XLogP: 9.67
• TPSA: 103.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.51
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 170329496) is tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC[C@@](C)(CN4CCC5(CC4)CCN(C(=O)OC(C)(C)C)CC5)C3)CC2)cc1Oc1cnc2[nH]ccc2c1.

What is the InChIKey of tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The InChIKey is VJYKAPFWCCCHEY-QZNUWAOFSA-N. The full InChI is InChI=1S/C48H61ClN6O5/c1-46(2,3)60-45(57)55-22-17-48(18-23-55)15-20-53(21-16-48)33-47(4)14-12-40(34-6-8-37(49)9-7-34)36(30-47)32-52-24-26-54(27-25-52)38-10-11-41(44(56)58-5)42(29-38)59-39-28-35-13-19-50-43(35)51-31-39/h6-11,13,19,28-29,31H,12,14-18,20-27,30,32-33H2,1-5H3,(H,50,51)/t47-/m1/s1.

What are the key properties of tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 837.51 g/mol, XLogP of 9.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[[(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]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 170329496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).