tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C37H41ClN4O5 — CID 67226473

IUPACtert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCN(C(=O)OC(C)(C)C)C3)CC2)cc1Oc1cccc2[nH]ccc12
InChIInChI=1S/C37H41ClN4O5/c1-37(2,3)47-36(44)42-17-15-29(25-8-10-27(38)11-9-25)26(24-42)23-40-18-20-41(21-19-40)28-12-13-31(35(43)45-4)34(22-28)46-33-7-5-6-32-30(33)14-16-39-32/h5-14,16,22,39H,15,17-21,23-24H2,1-4H3
InChIKeyHNNJGCYIOGQZCZ-UHFFFAOYSA-N
MW657.21 g/mol
LogP7.62
Rot. Bonds7

About tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67226473) has the molecular formula C37H41ClN4O5 and a molecular weight of 657.21 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67226473
Molecular FormulaC37H41ClN4O5
Molecular Weight657.21 g/mol
Exact Mass656.28
IUPAC Nametert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCN(C(=O)OC(C)(C)C)C3)CC2)cc1Oc1cccc2[nH]ccc12
InChIInChI=1S/C37H41ClN4O5/c1-37(2,3)47-36(44)42-17-15-29(25-8-10-27(38)11-9-25)26(24-42)23-40-18-20-41(21-19-40)28-12-13-31(35(43)45-4)34(22-28)46-33-7-5-6-32-30(33)14-16-39-32/h5-14,16,22,39H,15,17-21,23-24H2,1-4H3
InChIKeyHNNJGCYIOGQZCZ-UHFFFAOYSA-N
XLogP7.62
TPSA87.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.21
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
CID 67227283
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-(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
methyl 4-[4-[[2-(4-chlorophenyl)-6-(2-morpholin-4-ylethoxy)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
CID 67227438
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
tert-butyl 4-[4-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67227039
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[6-(trifluoromethyl)-1H-indol-5-yl]oxy]benzoate
CID 67226724
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)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 67225801
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide
CID 131975889
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-5-yloxy)benzoate
CID 58278195

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67226473) is tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCN(C(=O)OC(C)(C)C)C3)CC2)cc1Oc1cccc2[nH]ccc12.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HNNJGCYIOGQZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN4O5/c1-37(2,3)47-36(44)42-17-15-29(25-8-10-27(38)11-9-25)26(24-42)23-40-18-20-41(21-19-40)28-12-13-31(35(43)45-4)34(22-28)46-33-7-5-6-32-30(33)14-16-39-32/h5-14,16,22,39H,15,17-21,23-24H2,1-4H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 657.21 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-5-[[4-[3-(1H-indol-4-yloxy)-4-methoxycarbonylphenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67226473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).