2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid

C29H26N2O7 — CID 163321768

IUPAC2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cccc(C)c4)cc3C)cc12
InChIInChI=1S/C29H26N2O7/c1-15-6-5-7-18(10-15)25(34)19-11-16(2)27(17(3)12-19)38-20-8-9-21-22(13-20)29(37-4)31-24(26(21)35)28(36)30-14-23(32)33/h5-13,35H,14H2,1-4H3,(H,30,36)(H,32,33)
InChIKeyMXIPXHVKKFYVCB-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.71
Rot. Bonds8

About 2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 163321768) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID163321768
Molecular FormulaC29H26N2O7
Molecular Weight514.53 g/mol
Exact Mass514.17
IUPAC Name2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cccc(C)c4)cc3C)cc12
InChIInChI=1S/C29H26N2O7/c1-15-6-5-7-18(10-15)25(34)19-11-16(2)27(17(3)12-19)38-20-8-9-21-22(13-20)29(37-4)31-24(26(21)35)28(36)30-14-23(32)33/h5-13,35H,14H2,1-4H3,(H,30,36)(H,32,33)
InChIKeyMXIPXHVKKFYVCB-UHFFFAOYSA-N
XLogP4.71
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid (CID 163321768) is 2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3c(C)cc(C(=O)c4cccc(C)c4)cc3C)cc12.
What is the InChIKey of 2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is MXIPXHVKKFYVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-15-6-5-7-18(10-15)25(34)19-11-16(2)27(17(3)12-19)38-20-8-9-21-22(13-20)29(37-4)31-24(26(21)35)28(36)30-14-23(32)33/h5-13,35H,14H2,1-4H3,(H,30,36)(H,32,33).
What are the key properties of 2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 514.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[2,6-dimethyl-4-(3-methylbenzoyl)phenoxy]-4-hydroxy-1-methoxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 163321768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).