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

C25H33ClN2O4 — CID 71523793

IUPAC(5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIInChI=1S/C25H32N2O4.ClH/c1-30-22-14-17-13-16(25(29)19(17)15-23(22)31-2)7-4-3-5-12-26-20-8-6-9-21-18(20)10-11-24(28)27-21;/h10-11,14-16,20,26H,3-9,12-13H2,1-2H3,(H,27,28);1H/t16?,20-;/m0./s1
InChIKeyIELBTFNTRVSQHW-NEXUVNJBSA-N
MW461.00 g/mol
LogP4.40
Rot. Bonds9

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

(5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride (PubChem CID 71523793) has the molecular formula C25H33ClN2O4 and a molecular weight of 461.00 g/mol. Its IUPAC name is (5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name(5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
PubChem CID71523793
Molecular FormulaC25H33ClN2O4
Molecular Weight461.00 g/mol
Exact Mass460.21
IUPAC Name(5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(CCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl
InChIInChI=1S/C25H32N2O4.ClH/c1-30-22-14-17-13-16(25(29)19(17)15-23(22)31-2)7-4-3-5-12-26-20-8-6-9-21-18(20)10-11-24(28)27-21;/h10-11,14-16,20,26H,3-9,12-13H2,1-2H3,(H,27,28);1H/t16?,20-;/m0./s1
InChIKeyIELBTFNTRVSQHW-NEXUVNJBSA-N
XLogP4.40
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.00
LogP ≤ 54.40
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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Related Compounds

Donepezil Hydrochloride Monohydrate
CID 11697764
Desbenzyl donepezil
CID 10446897
4-((5,6-Dimethoxy-1-oxoindan-2-yl)methyl)piperidine hydrochloride
CID 14553606
2-(1-Cyclohexylmethyl-piperidin-4-ylmethyl)-5,6-dimethoxy-indan-1-one; hydrochloride
CID 10178169
2-[2-(1-Benzylpiperidin-4-yl)ethyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 14553354
5,6-Dimethoxy-2-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 14553672
2-[[1-(Cyclohexylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 14553674
2-[(1-Benzylpiperidin-2-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 137660527
2-(4-Benzyl-piperidin-1-ylmethyl)-5,6-dimethoxy-indan-1-one
CID 10643452
5,6-Dimethoxy-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 14553654
(2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetyl]amino]-4-methylpentanamide
CID 44308384
(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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of (5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride (CID 71523793) is (5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for (5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for (5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride is COc1cc2c(cc1OC)C(=O)C(CCCCCN[C@H]1CCCc3[nH]c(=O)ccc31)C2.Cl.
What is the InChIKey of (5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is IELBTFNTRVSQHW-NEXUVNJBSA-N. The full InChI is InChI=1S/C25H32N2O4.ClH/c1-30-22-14-17-13-16(25(29)19(17)15-23(22)31-2)7-4-3-5-12-26-20-8-6-9-21-18(20)10-11-24(28)27-21;/h10-11,14-16,20,26H,3-9,12-13H2,1-2H3,(H,27,28);1H/t16?,20-;/m0./s1.
What are the key properties of (5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride?
(5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 461.00 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)pentylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 71523793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).