7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride

C23H24ClNO3 — CID 52995373

IUPAC7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
SMILESCl.O=c1oc2c(CNC3CCCc4ccccc43)c(O)ccc2c2c1CCC2
InChIInChI=1S/C23H23NO3.ClH/c25-21-12-11-17-16-8-4-9-18(16)23(26)27-22(17)19(21)13-24-20-10-3-6-14-5-1-2-7-15(14)20;/h1-2,5,7,11-12,20,24-25H,3-4,6,8-10,13H2;1H
InChIKeyNLJAKDXSIGVRLW-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.58
Rot. Bonds3

About 7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride

7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride (PubChem CID 52995373) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
PubChem CID52995373
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
SMILESCl.O=c1oc2c(CNC3CCCc4ccccc43)c(O)ccc2c2c1CCC2
InChIInChI=1S/C23H23NO3.ClH/c25-21-12-11-17-16-8-4-9-18(16)23(26)27-22(17)19(21)13-24-20-10-3-6-14-5-1-2-7-15(14)20;/h1-2,5,7,11-12,20,24-25H,3-4,6,8-10,13H2;1H
InChIKeyNLJAKDXSIGVRLW-UHFFFAOYSA-N
XLogP4.58
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol
CID 107730407
diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium
CID 6078864
N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43234580
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43079139
N-[(2-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62391908
5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]thiophene-2-carboxylic acid
CID 20890238
2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol
CID 103602756
5-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]oxolane-2-carboxylic acid
CID 103239441
N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 143330144
N-[(2,4,5-trimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43220614
8-hydroxy-5-[(1R)-1-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]-1H-quinolin-2-one
CID 90853876
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 113425863

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
The IUPAC name of 7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride (CID 52995373) is 7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride.
What is the SMILES notation for 7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
The canonical SMILES for 7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride is Cl.O=c1oc2c(CNC3CCCc4ccccc43)c(O)ccc2c2c1CCC2.
What is the InChIKey of 7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
The InChIKey is NLJAKDXSIGVRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3.ClH/c25-21-12-11-17-16-8-4-9-18(16)23(26)27-22(17)19(21)13-24-20-10-3-6-14-5-1-2-7-15(14)20;/h1-2,5,7,11-12,20,24-25H,3-4,6,8-10,13H2;1H.
What are the key properties of 7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride?
7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride has a molecular weight of 397.90 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride is sourced from PubChem (CID 52995373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).