(5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride

C24H31ClN2O4 — CID 71523745

IUPAC(5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCCN[C@@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIInChI=1S/C24H30N2O4.ClH/c1-29-21-13-16-12-15(24(28)18(16)14-22(21)30-2)6-3-4-11-25-19-7-5-8-20-17(19)9-10-23(27)26-20;/h9-10,13-15,19,25H,3-8,11-12H2,1-2H3,(H,26,27);1H/t15?,19-;/m1./s1
InChIKeyQNWOVGBYYNAHAO-SAQPSMIMSA-N
MW446.98 g/mol
LogP4.01
Rot. Bonds8

About (5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride

(5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride (PubChem CID 71523745) has the molecular formula C24H31ClN2O4 and a molecular weight of 446.98 g/mol. Its IUPAC name is (5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name(5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
PubChem CID71523745
Molecular FormulaC24H31ClN2O4
Molecular Weight446.98 g/mol
Exact Mass446.20
IUPAC Name(5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCCN[C@@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIInChI=1S/C24H30N2O4.ClH/c1-29-21-13-16-12-15(24(28)18(16)14-22(21)30-2)6-3-4-11-25-19-7-5-8-20-17(19)9-10-23(27)26-20;/h9-10,13-15,19,25H,3-8,11-12H2,1-2H3,(H,26,27);1H/t15?,19-;/m1./s1
InChIKeyQNWOVGBYYNAHAO-SAQPSMIMSA-N
XLogP4.01
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.01
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 (5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of (5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride (CID 71523745) is (5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for (5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for (5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride is COc1cc2c(cc1OC)C(=O)C(CCCCN[C@@H]1CCCc3[nH]c(=O)ccc31)C2.Cl.
What is the InChIKey of (5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is QNWOVGBYYNAHAO-SAQPSMIMSA-N. The full InChI is InChI=1S/C24H30N2O4.ClH/c1-29-21-13-16-12-15(24(28)18(16)14-22(21)30-2)6-3-4-11-25-19-7-5-8-20-17(19)9-10-23(27)26-20;/h9-10,13-15,19,25H,3-8,11-12H2,1-2H3,(H,26,27);1H/t15?,19-;/m1./s1.
What are the key properties of (5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
(5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 446.98 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[4-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)butylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 71523745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).