(5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride

C26H35ClN2O4 — CID 71523982

IUPAC(5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIInChI=1S/C26H34N2O4.ClH/c1-31-23-15-18-14-17(26(30)20(18)16-24(23)32-2)8-5-3-4-6-13-27-21-9-7-10-22-19(21)11-12-25(29)28-22;/h11-12,15-17,21,27H,3-10,13-14H2,1-2H3,(H,28,29);1H/t17?,21-;/m0./s1
InChIKeyUJIYKYOJVJZGLO-LNWQMJQJSA-N
MW475.03 g/mol
LogP4.79
Rot. Bonds10

About (5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride

(5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride (PubChem CID 71523982) has the molecular formula C26H35ClN2O4 and a molecular weight of 475.03 g/mol. Its IUPAC name is (5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name(5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
PubChem CID71523982
Molecular FormulaC26H35ClN2O4
Molecular Weight475.03 g/mol
Exact Mass474.23
IUPAC Name(5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIInChI=1S/C26H34N2O4.ClH/c1-31-23-15-18-14-17(26(30)20(18)16-24(23)32-2)8-5-3-4-6-13-27-21-9-7-10-22-19(21)11-12-25(29)28-22;/h11-12,15-17,21,27H,3-10,13-14H2,1-2H3,(H,28,29);1H/t17?,21-;/m0./s1
InChIKeyUJIYKYOJVJZGLO-LNWQMJQJSA-N
XLogP4.79
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.03
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of (5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride (CID 71523982) is (5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for (5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for (5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride is COc1cc2c(cc1OC)C(=O)C(CCCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl.
What is the InChIKey of (5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is UJIYKYOJVJZGLO-LNWQMJQJSA-N. The full InChI is InChI=1S/C26H34N2O4.ClH/c1-31-23-15-18-14-17(26(30)20(18)16-24(23)32-2)8-5-3-4-6-13-27-21-9-7-10-22-19(21)11-12-25(29)28-22;/h11-12,15-17,21,27H,3-10,13-14H2,1-2H3,(H,28,29);1H/t17?,21-;/m0./s1.
What are the key properties of (5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
(5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 475.03 g/mol, XLogP of 4.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[6-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)hexylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 71523982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).