3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid

C36H34Cl2N4O4 — CID 118406888

IUPAC3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid
SMILESCc1cc(OCCCc2c3n4c5c(c(Cl)ccc25)-c2c(nn(C)c2C)C[C@@H]4CN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C36H34Cl2N4O4/c1-19-13-25(14-20(2)32(19)38)46-12-6-9-26-27-10-11-28(37)31-30-21(3)40(4)39-29(30)16-24-18-41(35(43)34(26)42(24)33(27)31)17-22-7-5-8-23(15-22)36(44)45/h5,7-8,10-11,13-15,24H,6,9,12,16-18H2,1-4H3,(H,44,45)/t24-/m1/s1
InChIKeyLQGIWICILCFLOS-XMMPIXPASA-N
MW657.60 g/mol
LogP7.74
Rot. Bonds8

About 3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid

3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid (PubChem CID 118406888) has the molecular formula C36H34Cl2N4O4 and a molecular weight of 657.60 g/mol. Its IUPAC name is 3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid
PubChem CID118406888
Molecular FormulaC36H34Cl2N4O4
Molecular Weight657.60 g/mol
Exact Mass656.20
IUPAC Name3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid
SMILESCc1cc(OCCCc2c3n4c5c(c(Cl)ccc25)-c2c(nn(C)c2C)C[C@@H]4CN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl
InChIInChI=1S/C36H34Cl2N4O4/c1-19-13-25(14-20(2)32(19)38)46-12-6-9-26-27-10-11-28(37)31-30-21(3)40(4)39-29(30)16-24-18-41(35(43)34(26)42(24)33(27)31)17-22-7-5-8-23(15-22)36(44)45/h5,7-8,10-11,13-15,24H,6,9,12,16-18H2,1-4H3,(H,44,45)/t24-/m1/s1
InChIKeyLQGIWICILCFLOS-XMMPIXPASA-N
XLogP7.74
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.60
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(3S)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]methyl]benzoic acid
CID 118394660
3-[4-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-(pyridin-3-ylmethyl)-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carbonyl]piperazin-1-yl]benzoic acid
CID 137376172
3-[[8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethylpyrazol-4-yl)-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indol-2-yl]methyl]-5-(4-hydroxyphenyl)benzoic acid
CID 118394639
8-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-6-methylquinoline-3-carboxylic acid
CID 166730548
7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-3-carboxylic acid
CID 166730456
3-chloro-7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-benzofuran-2-carboxylic acid
CID 169298787
3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-2-carboxylic acid
CID 169299037
2-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-(2-methoxyethyl)indole-5-carboxylic acid
CID 169298936
8-[(1S)-7-chloro-4-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-3-oxo-8-(1,3,5-trimethylpyrazol-4-yl)-1H-imidazo[1,5-a]indol-2-yl]-5,6-dihydronaphthalene-2-carboxylic acid;ethane
CID 145364076
3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-2-carboxylic acid
CID 169298778
4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid
CID 142748278
5-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindazole-7-carboxylic acid
CID 166730709

Frequently Asked Questions

What is the IUPAC name of 3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid?
The IUPAC name of 3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid (CID 118406888) is 3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid is Cc1cc(OCCCc2c3n4c5c(c(Cl)ccc25)-c2c(nn(C)c2C)C[C@@H]4CN(Cc2cccc(C(=O)O)c2)C3=O)cc(C)c1Cl.
What is the InChIKey of 3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid?
The InChIKey is LQGIWICILCFLOS-XMMPIXPASA-N. The full InChI is InChI=1S/C36H34Cl2N4O4/c1-19-13-25(14-20(2)32(19)38)46-12-6-9-26-27-10-11-28(37)31-30-21(3)40(4)39-29(30)16-24-18-41(35(43)34(26)42(24)33(27)31)17-22-7-5-8-23(15-22)36(44)45/h5,7-8,10-11,13-15,24H,6,9,12,16-18H2,1-4H3,(H,44,45)/t24-/m1/s1.
What are the key properties of 3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid?
3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid has a molecular weight of 657.60 g/mol, XLogP of 7.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(12R)-4-chloro-19-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7,8-dimethyl-15-oxo-8,9,14,17-tetrazapentacyclo[14.2.1.05,18.06,10.012,17]nonadeca-1(18),2,4,6,9,16(19)-hexaen-14-yl]methyl]benzoic acid is sourced from PubChem (CID 118406888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).