2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

C27H25NO6 — CID 170871549

IUPAC2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1O)C(CC(=O)O)N(C(=O)OCC1c3ccccc3-c3ccccc31)CC2
InChIInChI=1S/C27H25NO6/c1-33-25-12-16-10-11-28(23(14-26(30)31)21(16)13-24(25)29)27(32)34-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,12-13,22-23,29H,10-11,14-15H2,1H3,(H,30,31)
InChIKeyJDBNTFCIQCLYEZ-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.72
Rot. Bonds5

About 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid

2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (PubChem CID 170871549) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
PubChem CID170871549
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
SMILESCOc1cc2c(cc1O)C(CC(=O)O)N(C(=O)OCC1c3ccccc3-c3ccccc31)CC2
InChIInChI=1S/C27H25NO6/c1-33-25-12-16-10-11-28(23(14-26(30)31)21(16)13-24(25)29)27(32)34-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,12-13,22-23,29H,10-11,14-15H2,1H3,(H,30,31)
InChIKeyJDBNTFCIQCLYEZ-UHFFFAOYSA-N
XLogP4.72
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-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

ethyl (1R)-7-hydroxy-1-[(4-hydroxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7055271
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376
2-[2-(1,1-dioxothiolane-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 136551493
2-[(1S)-2-(4-carbamoylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125150003
2-[2-(2-cycloheptylacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538401
2-[(1R)-2-[(1R)-cyclohex-3-ene-1-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125148184
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
2-[6,7-dimethoxy-2-(pyrimidine-5-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538516
2-[6,7-dimethoxy-2-(pyridine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538464
1-[(3,4-dichlorophenyl)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 22643301
2-[(1S)-2-[(2,5-dichlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 92711299
2-[(1S)-2-(furan-3-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 129466493

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The IUPAC name of 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid (CID 170871549) is 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is COc1cc2c(cc1O)C(CC(=O)O)N(C(=O)OCC1c3ccccc3-c3ccccc31)CC2.
What is the InChIKey of 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
The InChIKey is JDBNTFCIQCLYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-33-25-12-16-10-11-28(23(14-26(30)31)21(16)13-24(25)29)27(32)34-15-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,12-13,22-23,29H,10-11,14-15H2,1H3,(H,30,31).
What are the key properties of 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid?
2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid has a molecular weight of 459.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9H-fluoren-9-ylmethoxycarbonyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid is sourced from PubChem (CID 170871549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).