2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid

C36H43Cl2N5O3 — CID 67226484

IUPAC2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid
SMILESCC(C)N1CCC2(CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)O)c(Oc5cnc(N)c(Cl)c5)c4)CC3)C2)CC1
InChIInChI=1S/C36H43Cl2N5O3/c1-24(2)42-13-11-36(12-14-42)10-9-30(25-3-5-27(37)6-4-25)26(21-36)23-41-15-17-43(18-16-41)28-7-8-31(35(44)45)33(19-28)46-29-20-32(38)34(39)40-22-29/h3-8,19-20,22,24H,9-18,21,23H2,1-2H3,(H2,39,40)(H,44,45)
InChIKeySEGHUSGTELNJEQ-UHFFFAOYSA-N
MW664.68 g/mol
LogP7.71
Rot. Bonds8

About 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid

2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 67226484) has the molecular formula C36H43Cl2N5O3 and a molecular weight of 664.68 g/mol. Its IUPAC name is 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid
PubChem CID67226484
Molecular FormulaC36H43Cl2N5O3
Molecular Weight664.68 g/mol
Exact Mass663.27
IUPAC Name2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid
SMILESCC(C)N1CCC2(CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)O)c(Oc5cnc(N)c(Cl)c5)c4)CC3)C2)CC1
InChIInChI=1S/C36H43Cl2N5O3/c1-24(2)42-13-11-36(12-14-42)10-9-30(25-3-5-27(37)6-4-25)26(21-36)23-41-15-17-43(18-16-41)28-7-8-31(35(44)45)33(19-28)46-29-20-32(38)34(39)40-22-29/h3-8,19-20,22,24H,9-18,21,23H2,1-2H3,(H2,39,40)(H,44,45)
InChIKeySEGHUSGTELNJEQ-UHFFFAOYSA-N
XLogP7.71
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.68
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-amino-5-cyclopropyl-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoic acid
CID 67227973
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[[5-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]oxy]benzoic acid
CID 67226196
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
ethyl 4-[4-[[6-(4-chlorophenyl)-2-oxaspiro[3.5]non-6-en-7-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 134231211
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
4-[4-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methyl]piperazin-1-yl]-3-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 130442893
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
2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(3R)-1-(1,3-difluoropropan-2-yl)piperidin-3-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 87316050
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67126461
4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 142285623
5-[5-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-methylphenoxy]-1H-pyrrolo[2,3-b]pyridine;formic acid
CID 170584376
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

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid (CID 67226484) is 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid is CC(C)N1CCC2(CCC(c3ccc(Cl)cc3)=C(CN3CCN(c4ccc(C(=O)O)c(Oc5cnc(N)c(Cl)c5)c4)CC3)C2)CC1.
What is the InChIKey of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is SEGHUSGTELNJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43Cl2N5O3/c1-24(2)42-13-11-36(12-14-42)10-9-30(25-3-5-27(37)6-4-25)26(21-36)23-41-15-17-43(18-16-41)28-7-8-31(35(44)45)33(19-28)46-29-20-32(38)34(39)40-22-29/h3-8,19-20,22,24H,9-18,21,23H2,1-2H3,(H2,39,40)(H,44,45).
What are the key properties of 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid?
2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 664.68 g/mol, XLogP of 7.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-chloro-3-pyridinyl)oxy]-4-[4-[[9-(4-chlorophenyl)-3-propan-2-yl-3-azaspiro[5.5]undec-9-en-10-yl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 67226484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).