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

C43H48ClN5O5 — CID 170584300

IUPACtert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(Cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C43H48ClN5O5/c1-43(2,3)54-42(51)49-21-19-47(20-22-49)28-30-5-11-37(31-6-8-34(44)9-7-31)33(24-30)23-29-14-17-48(18-15-29)35-10-12-38(41(50)52-4)39(26-35)53-36-25-32-13-16-45-40(32)46-27-36/h5-13,16,24-27,29H,14-15,17-23,28H2,1-4H3,(H,45,46)
InChIKeyJLVGXMJKLKEMNC-UHFFFAOYSA-N
MW750.34 g/mol
LogP8.97
Rot. Bonds9

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

tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 170584300) has the molecular formula C43H48ClN5O5 and a molecular weight of 750.34 g/mol. Its IUPAC name is tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID170584300
Molecular FormulaC43H48ClN5O5
Molecular Weight750.34 g/mol
Exact Mass749.33
IUPAC Nametert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCC(Cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
InChIInChI=1S/C43H48ClN5O5/c1-43(2,3)54-42(51)49-21-19-47(20-22-49)28-30-5-11-37(31-6-8-34(44)9-7-31)33(24-30)23-29-14-17-48(18-15-29)35-10-12-38(41(50)52-4)39(26-35)53-36-25-32-13-16-45-40(32)46-27-36/h5-13,16,24-27,29H,14-15,17-23,28H2,1-4H3,(H,45,46)
InChIKeyJLVGXMJKLKEMNC-UHFFFAOYSA-N
XLogP8.97
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.34
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
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
tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67227039
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67228086
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
methyl 4-[4-[[(5R)-2-(4-chlorophenyl)-5-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 170583871
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid
CID 67226008
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
CID 67227051
methanol;methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate;oxaldehydic acid
CID 155747918
tert-butyl 4-[[4-[2-[4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]-2-oxoethyl]sulfonyl-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 157244772
methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 178081578
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 56591166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate (CID 170584300) is tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate is COC(=O)c1ccc(N2CCC(Cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3-c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1.
What is the InChIKey of tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is JLVGXMJKLKEMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48ClN5O5/c1-43(2,3)54-42(51)49-21-19-47(20-22-49)28-30-5-11-37(31-6-8-34(44)9-7-31)33(24-30)23-29-14-17-48(18-15-29)35-10-12-38(41(50)52-4)39(26-35)53-36-25-32-13-16-45-40(32)46-27-36/h5-13,16,24-27,29H,14-15,17-23,28H2,1-4H3,(H,45,46).
What are the key properties of tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 750.34 g/mol, XLogP of 8.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(4-chlorophenyl)-3-[[1-[4-methoxycarbonyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperidin-4-yl]methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 170584300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).