2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

C27H31ClN2O5 — CID 134407350

IUPAC2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCCOC(=O)N1CCn2c(C)cc3c(-c4ccc(Cl)cc4OC(C)(C)C)c(CC(=O)O)c(C)c1c32
InChIInChI=1S/C27H31ClN2O5/c1-7-34-26(33)30-11-10-29-15(2)12-20-23(19(14-22(31)32)16(3)24(30)25(20)29)18-9-8-17(28)13-21(18)35-27(4,5)6/h8-9,12-13H,7,10-11,14H2,1-6H3,(H,31,32)
InChIKeyVGCKTDIGZXPYGQ-UHFFFAOYSA-N
MW499.01 g/mol
LogP6.36
Rot. Bonds5

About 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid

2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (PubChem CID 134407350) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
PubChem CID134407350
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Name2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
SMILESCCOC(=O)N1CCn2c(C)cc3c(-c4ccc(Cl)cc4OC(C)(C)C)c(CC(=O)O)c(C)c1c32
InChIInChI=1S/C27H31ClN2O5/c1-7-34-26(33)30-11-10-29-15(2)12-20-23(19(14-22(31)32)16(3)24(30)25(20)29)18-9-8-17(28)13-21(18)35-27(4,5)6/h8-9,12-13H,7,10-11,14H2,1-6H3,(H,31,32)
InChIKeyVGCKTDIGZXPYGQ-UHFFFAOYSA-N
XLogP6.36
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic 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

2-[5-[4-(difluoromethyl)-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407366
2-[(10R)-5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-10-(methoxymethyl)-2,7-dimethyl-9-methylsulfonyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407151
2-[5-(4-chlorophenyl)-2,7,9-trimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407340
2-[5-[4-fluoro-2-[(2-methylpropan-2-yl)oxy]phenyl]-2,7,9,11-tetramethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407200
2-[5-(4-chlorophenyl)-9-methanimidoyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197332
2-[5-(4-chlorophenyl)-2,7-dimethyl-9-(pyridin-4-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 134407303
2-[9-(2-hydroxyethyl)-2,7-dimethyl-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid
CID 145197202
2-[2,7-dimethyl-9-[(methylideneamino)methyl]-5-(4-methylphenyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2-methylpropan-2-ol
CID 145197225
2-[(10R)-5-(4-chlorophenyl)-2,7,10-trimethyl-9-methylsulfanyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid;2,2-dimethylpropane;ethene
CID 145197212
2-[5-(4-chlorophenyl)-2,7-dimethyl-9-(pyridin-4-ylmethyl)-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 134407306
(1S)-1-[5-(4-chlorophenyl)-2,7-dimethyl-9-pyrimidin-2-yl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 158763407
2-[4-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-1-[(6-fluoro-3-pyridinyl)methyl]-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]acetic acid
CID 146222903

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The IUPAC name of 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid (CID 134407350) is 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The canonical SMILES for 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is CCOC(=O)N1CCn2c(C)cc3c(-c4ccc(Cl)cc4OC(C)(C)C)c(CC(=O)O)c(C)c1c32.
What is the InChIKey of 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
The InChIKey is VGCKTDIGZXPYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O5/c1-7-34-26(33)30-11-10-29-15(2)12-20-23(19(14-22(31)32)16(3)24(30)25(20)29)18-9-8-17(28)13-21(18)35-27(4,5)6/h8-9,12-13H,7,10-11,14H2,1-6H3,(H,31,32).
What are the key properties of 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid?
2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid has a molecular weight of 499.01 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-2-[(2-methylpropan-2-yl)oxy]phenyl]-9-ethoxycarbonyl-2,7-dimethyl-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]acetic acid is sourced from PubChem (CID 134407350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).