7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C25H22N2O4 — CID 101100223

IUPAC7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNc1ccc2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C(C(=O)O)C2
InChIInChI=1S/C25H22N2O4/c26-17-10-9-15-12-23(24(28)29)27(13-16(15)11-17)25(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23H,12-14,26H2,(H,28,29)
InChIKeyKXROOZZLMCSYLP-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.03
Rot. Bonds3

About 7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 101100223) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID101100223
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNc1ccc2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C(C(=O)O)C2
InChIInChI=1S/C25H22N2O4/c26-17-10-9-15-12-23(24(28)29)27(13-16(15)11-17)25(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23H,12-14,26H2,(H,28,29)
InChIKeyKXROOZZLMCSYLP-UHFFFAOYSA-N
XLogP4.03
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-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

(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154724594
(3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 172529872
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154705915
(3R)-2-(cyclopropylmethoxycarbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 166291204
1-(9H-fluoren-9-ylmethoxycarbonyl)-5-hydroxypiperidine-2-carboxylic acid
CID 90456877
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)azepane-2-carboxylic acid
CID 96567444
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid
CID 175654013
(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 91026367
(2R,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
CID 11609991
(3S,4S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 154726185
7-amino-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 20588416
(5S)-4-(9H-fluoren-9-ylmethoxycarbonyl)-1,4-oxazepane-5-carboxylic acid
CID 171370723

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 101100223) is 7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Nc1ccc2c(c1)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C(C(=O)O)C2.
What is the InChIKey of 7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KXROOZZLMCSYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4/c26-17-10-9-15-12-23(24(28)29)27(13-16(15)11-17)25(30)31-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-11,22-23H,12-14,26H2,(H,28,29).
What are the key properties of 7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 101100223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).