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

C32H30N2O3S — CID 59664920

IUPAC3-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
SMILESCc1cc(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCO4)c(C)s1
InChIInChI=1S/C32H30N2O3S/c1-18-16-25(19(2)38-18)27-12-10-22-26(33-27)13-11-24-30-29(20-6-4-3-5-7-20)23-9-8-21(32(35)36)17-28(23)34(30)14-15-37-31(22)24/h8-13,16-17,20H,3-7,14-15H2,1-2H3,(H,35,36)
InChIKeyFTSDHCMYQYCXEA-UHFFFAOYSA-N
MW522.67 g/mol
LogP8.34
Rot. Bonds3

About 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

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 (PubChem CID 59664920) has the molecular formula C32H30N2O3S and a molecular weight of 522.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID59664920
Molecular FormulaC32H30N2O3S
Molecular Weight522.67 g/mol
Exact Mass522.20
IUPAC Name3-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
SMILESCc1cc(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCO4)c(C)s1
InChIInChI=1S/C32H30N2O3S/c1-18-16-25(19(2)38-18)27-12-10-22-26(33-27)13-11-24-30-29(20-6-4-3-5-7-20)23-9-8-21(32(35)36)17-28(23)34(30)14-15-37-31(22)24/h8-13,16-17,20H,3-7,14-15H2,1-2H3,(H,35,36)
InChIKeyFTSDHCMYQYCXEA-UHFFFAOYSA-N
XLogP8.34
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.67
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclohexyl-18-(3-methyl-2-pyridinyl)-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 59664957
13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152820
13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 143615878
13-cyclohexyl-4-[[2-(dimethylamino)-2-oxoethyl]amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 66795259
3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid
CID 143615834
13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride
CID 66795298
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
13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795728
13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795200
4-[bis[2-(1,4-oxazepan-4-yl)ethyl]amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152877
2-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3H-benzimidazole-5-carboxylic acid
CID 23152497
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccc3c4c(ccc3n2)-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CCO4)c(C)s1.
What is the InChIKey of 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?
The InChIKey is FTSDHCMYQYCXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3S/c1-18-16-25(19(2)38-18)27-12-10-22-26(33-27)13-11-24-30-29(20-6-4-3-5-7-20)23-9-8-21(32(35)36)17-28(23)34(30)14-15-37-31(22)24/h8-13,16-17,20H,3-7,14-15H2,1-2H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 522.67 g/mol, XLogP of 8.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59664920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).