6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride

C27H24ClN3O5 — CID 44599584

IUPAC6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride
SMILESCl.N#Cc1cc2c(cc1Oc1ccc(C(=O)Nc3ccc4c(c3)CNCC4)cc1)OCCC2C(=O)O
InChIInChI=1S/C27H23N3O5.ClH/c28-14-18-12-23-22(27(32)33)8-10-34-25(23)13-24(18)35-21-5-2-17(3-6-21)26(31)30-20-4-1-16-7-9-29-15-19(16)11-20;/h1-6,11-13,22,29H,7-10,15H2,(H,30,31)(H,32,33);1H
InChIKeyKQXWEIMRAZGZLO-UHFFFAOYSA-N
MW505.96 g/mol
LogP4.62
Rot. Bonds5

About 6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride

6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride (PubChem CID 44599584) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is 6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride
PubChem CID44599584
Molecular FormulaC27H24ClN3O5
Molecular Weight505.96 g/mol
Exact Mass505.14
IUPAC Name6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride
SMILESCl.N#Cc1cc2c(cc1Oc1ccc(C(=O)Nc3ccc4c(c3)CNCC4)cc1)OCCC2C(=O)O
InChIInChI=1S/C27H23N3O5.ClH/c28-14-18-12-23-22(27(32)33)8-10-34-25(23)13-24(18)35-21-5-2-17(3-6-21)26(31)30-20-4-1-16-7-9-29-15-19(16)11-20;/h1-6,11-13,22,29H,7-10,15H2,(H,30,31)(H,32,33);1H
InChIKeyKQXWEIMRAZGZLO-UHFFFAOYSA-N
XLogP4.62
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.96
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride?
The IUPAC name of 6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride (CID 44599584) is 6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride?
The canonical SMILES for 6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride is Cl.N#Cc1cc2c(cc1Oc1ccc(C(=O)Nc3ccc4c(c3)CNCC4)cc1)OCCC2C(=O)O.
What is the InChIKey of 6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride?
The InChIKey is KQXWEIMRAZGZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5.ClH/c28-14-18-12-23-22(27(32)33)8-10-34-25(23)13-24(18)35-21-5-2-17(3-6-21)26(31)30-20-4-1-16-7-9-29-15-19(16)11-20;/h1-6,11-13,22,29H,7-10,15H2,(H,30,31)(H,32,33);1H.
What are the key properties of 6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride?
6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride has a molecular weight of 505.96 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-7-[4-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)phenoxy]-3,4-dihydro-2H-chromene-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 44599584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).