methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate

C32H37ClN4O2 — CID 67227063

IUPACmethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Nc1cccnc1
InChIInChI=1S/C32H37ClN4O2/c1-32(2)13-12-24(29(20-32)23-6-8-25(33)9-7-23)22-36-15-17-37(18-16-36)27-10-11-28(31(38)39-3)30(19-27)35-26-5-4-14-34-21-26/h4-11,14,19,21,35H,12-13,15-18,20,22H2,1-3H3
InChIKeyHMDFIZCFKSDFSN-UHFFFAOYSA-N
MW545.13 g/mol
LogP7.05
Rot. Bonds7

About methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate

methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate (PubChem CID 67227063) has the molecular formula C32H37ClN4O2 and a molecular weight of 545.13 g/mol. Its IUPAC name is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate
PubChem CID67227063
Molecular FormulaC32H37ClN4O2
Molecular Weight545.13 g/mol
Exact Mass544.26
IUPAC Namemethyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Nc1cccnc1
InChIInChI=1S/C32H37ClN4O2/c1-32(2)13-12-24(29(20-32)23-6-8-25(33)9-7-23)22-36-15-17-37(18-16-36)27-10-11-28(31(38)39-3)30(19-27)35-26-5-4-14-34-21-26/h4-11,14,19,21,35H,12-13,15-18,20,22H2,1-3H3
InChIKeyHMDFIZCFKSDFSN-UHFFFAOYSA-N
XLogP7.05
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.13
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate with MolForge

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Related Compounds

methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67227206
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate
CID 170329367
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate
CID 68666414
methyl 2-[2-chloro-3-(methoxymethoxy)phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67226669
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
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
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indazol-4-yloxy)benzamide
CID 67227810
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(3,4-dihydro-2H-pyrido[2,3-b][1,4]oxazepin-1-yl)benzoic acid
CID 146404095
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
2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
CID 170583780
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate?
The IUPAC name of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate (CID 67227063) is methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate.
What is the SMILES notation for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate?
The canonical SMILES for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)CC2)cc1Nc1cccnc1.
What is the InChIKey of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate?
The InChIKey is HMDFIZCFKSDFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O2/c1-32(2)13-12-24(29(20-32)23-6-8-25(33)9-7-23)22-36-15-17-37(18-16-36)27-10-11-28(31(38)39-3)30(19-27)35-26-5-4-14-34-21-26/h4-11,14,19,21,35H,12-13,15-18,20,22H2,1-3H3.
What are the key properties of methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate?
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate has a molecular weight of 545.13 g/mol, XLogP of 7.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(pyridin-3-ylamino)benzoate is sourced from PubChem (CID 67227063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).