[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate

C26H37N3O5 — CID 44659981

IUPAC[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate
SMILESCCCCC[NH+](CCCCC)CC(=O)Nc1c2c(nc3ccccc13)CCC2.O=C([O-])C(=O)O
InChIInChI=1S/C24H35N3O.C2H2O4/c1-3-5-9-16-27(17-10-6-4-2)18-23(28)26-24-19-12-7-8-14-21(19)25-22-15-11-13-20(22)24;3-1(4)2(5)6/h7-8,12,14H,3-6,9-11,13,15-18H2,1-2H3,(H,25,26,28);(H,3,4)(H,5,6)
InChIKeyWNNGFKFBWUBSTD-UHFFFAOYSA-N
MW471.60 g/mol
LogP1.75
Rot. Bonds11

About [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate

[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate (PubChem CID 44659981) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate
PubChem CID44659981
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Name[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate
SMILESCCCCC[NH+](CCCCC)CC(=O)Nc1c2c(nc3ccccc13)CCC2.O=C([O-])C(=O)O
InChIInChI=1S/C24H35N3O.C2H2O4/c1-3-5-9-16-27(17-10-6-4-2)18-23(28)26-24-19-12-7-8-14-21(19)25-22-15-11-13-20(22)24;3-1(4)2(5)6/h7-8,12,14H,3-6,9-11,13,15-18H2,1-2H3,(H,25,26,28);(H,3,4)(H,5,6)
InChIKeyWNNGFKFBWUBSTD-UHFFFAOYSA-N
XLogP1.75
TPSA123.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-diethylazanium
CID 7046168
N-(1,2,3,4-tetrahydroacridin-9-yl)pentanamide
CID 14880986
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)acetamide;bis(2-hydroxy-2-oxoacetate)
CID 44658222
[2-[(3-ethyl-2-propylquinolin-4-yl)amino]-2-oxoethyl]-dipentylazanium
CID 7300204
N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-(dimethylamino)acetamide;oxalic acid
CID 44784201
N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)-2-pyrrolidin-1-ylacetamide;oxalic acid
CID 6456059
[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-[2-(4-hydroxyphenyl)ethyl]azanium;2-hydroxy-2-oxoacetate
CID 44657081
N-octyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10018304
N-propyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 62202711
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)propanamide
CID 3955935
N-butyl-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-amine;hydrochloride
CID 24837218
2-(2-oxopyrrolidin-1-yl)-N-(1,2,3,4-tetrahydroacridin-9-yl)acetamide
CID 3078989

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate (CID 44659981) is [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate is CCCCC[NH+](CCCCC)CC(=O)Nc1c2c(nc3ccccc13)CCC2.O=C([O-])C(=O)O.
What is the InChIKey of [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is WNNGFKFBWUBSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O.C2H2O4/c1-3-5-9-16-27(17-10-6-4-2)18-23(28)26-24-19-12-7-8-14-21(19)25-22-15-11-13-20(22)24;3-1(4)2(5)6/h7-8,12,14H,3-6,9-11,13,15-18H2,1-2H3,(H,25,26,28);(H,3,4)(H,5,6).
What are the key properties of [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate?
[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 471.60 g/mol, XLogP of 1.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-cyclopenta[b]quinolin-9-ylamino)-2-oxoethyl]-dipentylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 44659981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).