18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid

C39H34ClN3O3 — CID 59665006

IUPAC18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCN4)c1
InChIInChI=1S/C39H34ClN3O3/c1-46-27-12-14-28(23-7-10-26(40)11-8-23)32(22-27)34-17-15-29-33(42-34)18-16-31-37(29)41-19-20-43-35-21-25(39(44)45)9-13-30(35)36(38(31)43)24-5-3-2-4-6-24/h7-18,21-22,24,41H,2-6,19-20H2,1H3,(H,44,45)
InChIKeyJUZYWNXXFGPKQJ-UHFFFAOYSA-N
MW628.17 g/mol
LogP10.02
Rot. Bonds5

About 18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid

18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid (PubChem CID 59665006) has the molecular formula C39H34ClN3O3 and a molecular weight of 628.17 g/mol. Its IUPAC name is 18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid.

Molecular Properties

Compound Name18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
PubChem CID59665006
Molecular FormulaC39H34ClN3O3
Molecular Weight628.17 g/mol
Exact Mass627.23
IUPAC Name18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
SMILESCOc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCN4)c1
InChIInChI=1S/C39H34ClN3O3/c1-46-27-12-14-28(23-7-10-26(40)11-8-23)32(22-27)34-17-15-29-33(42-34)18-16-31-37(29)41-19-20-43-35-21-25(39(44)45)9-13-30(35)36(38(31)43)24-5-3-2-4-6-24/h7-18,21-22,24,41H,2-6,19-20H2,1H3,(H,44,45)
InChIKeyJUZYWNXXFGPKQJ-UHFFFAOYSA-N
XLogP10.02
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.17
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid with MolForge

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Related Compounds

20-[2-(4-chlorophenyl)-5-ethoxyphenyl]-3-cyclohexyl-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
CID 25266360
3-cyclohexyl-20-(2-fluorophenyl)-10,15,21-triazapentacyclo[14.8.0.02,10.04,9.017,22]tetracosa-1(16),2,4(9),5,7,17(22),18,20,23-nonaene-7-carboxylic acid
CID 25269188
3-cyclohexyl-17-(4-methoxyphenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
CID 143615946
3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide
CID 143615929
3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 59664938
N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide
CID 59665005
4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89299626
17-[5-chloro-2-(4-methoxyphenyl)phenyl]-3-cyclohexyl-11-(morpholine-4-carbonyl)-8,10,18-triazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,14(19),15,17,20-nonaene-7-carboxylic acid
CID 25268840
19-cyclohexyl-5-methoxy-9-methyl-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
CID 42640620
(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)acetyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
CID 44571719
3-cyclohexyl-18-(2,5-dimethylthiophen-3-yl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664920
3-cyclohexyl-17-[(2Z,6Z)-8-methyl-4,5-dihydroazocin-7-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 143615842

Frequently Asked Questions

What is the IUPAC name of 18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The IUPAC name of 18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid (CID 59665006) is 18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid.
What is the SMILES notation for 18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The canonical SMILES for 18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid is COc1ccc(-c2ccc(Cl)cc2)c(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCN4)c1.
What is the InChIKey of 18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
The InChIKey is JUZYWNXXFGPKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34ClN3O3/c1-46-27-12-14-28(23-7-10-26(40)11-8-23)32(22-27)34-17-15-29-33(42-34)18-16-31-37(29)41-19-20-43-35-21-25(39(44)45)9-13-30(35)36(38(31)43)24-5-3-2-4-6-24/h7-18,21-22,24,41H,2-6,19-20H2,1H3,(H,44,45).
What are the key properties of 18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid?
18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid has a molecular weight of 628.17 g/mol, XLogP of 10.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid is sourced from PubChem (CID 59665006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).