2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C26H23NO5 — CID 52982914

IUPAC2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOc1ccc2c(c1)C(C(=O)O)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C26H23NO5/c1-31-17-11-10-16-13-27(14-23(25(28)29)22(16)12-17)26(30)32-15-24-20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-12,23-24H,13-15H2,1H3,(H,28,29)
InChIKeyDSYPAGRDOKEPBN-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.63
Rot. Bonds4

About 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 52982914) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID52982914
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOc1ccc2c(c1)C(C(=O)O)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C26H23NO5/c1-31-17-11-10-16-13-27(14-23(25(28)29)22(16)12-17)26(30)32-15-24-20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-12,23-24H,13-15H2,1H3,(H,28,29)
InChIKeyDSYPAGRDOKEPBN-UHFFFAOYSA-N
XLogP4.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-hydroxy-4-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 101453680
5-(9H-fluoren-9-ylmethoxycarbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-7-carboxylic acid
CID 165478045
(2R)-4-(9H-fluoren-9-ylmethoxycarbonyl)-6-oxopiperazine-2-carboxylic acid
CID 166000842
2-[5-(4-methoxyphenyl)-5-oxopentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689229
9H-fluoren-9-ylmethyl 3-oxoazetidine-1-carboxylate
CID 171525727
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl 3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 76652146
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methyl-1,3-dihydroisoindole-5-carboxylic acid
CID 175654013
2-(9H-fluoren-9-ylmethoxycarbonyl)-1,2-oxazolidine-5-carboxylic acid
CID 136576217
1-(9H-fluoren-9-ylmethoxycarbonyl)-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 71311541

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 52982914) is 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is COc1ccc2c(c1)C(C(=O)O)CN(C(=O)OCC1c3ccccc3-c3ccccc31)C2.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is DSYPAGRDOKEPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c1-31-17-11-10-16-13-27(14-23(25(28)29)22(16)12-17)26(30)32-15-24-20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-12,23-24H,13-15H2,1H3,(H,28,29).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 429.47 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonyl)-6-methoxy-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 52982914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).