5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid

C25H33ClN4O8 — CID 86273064

IUPAC5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
SMILESCC(C)(CO)CN1CC2C(CNC(=O)c3cc(Cl)c(N)c4cccnc34)C2C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C21H27ClN4O2.C4H6O6/c1-21(2,11-27)10-26-8-15-14(16(15)9-26)7-25-20(28)13-6-17(22)18(23)12-4-3-5-24-19(12)13;5-1(3(7)8)2(6)4(9)10/h3-6,14-16,27H,7-11,23H2,1-2H3,(H,25,28);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZQFQDPKQWTYMLH-UHFFFAOYSA-N
MW553.01 g/mol
LogP0.27
Rot. Bonds9

About 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid

5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid (PubChem CID 86273064) has the molecular formula C25H33ClN4O8 and a molecular weight of 553.01 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
PubChem CID86273064
Molecular FormulaC25H33ClN4O8
Molecular Weight553.01 g/mol
Exact Mass552.20
IUPAC Name5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
SMILESCC(C)(CO)CN1CC2C(CNC(=O)c3cc(Cl)c(N)c4cccnc34)C2C1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C21H27ClN4O2.C4H6O6/c1-21(2,11-27)10-26-8-15-14(16(15)9-26)7-25-20(28)13-6-17(22)18(23)12-4-3-5-24-19(12)13;5-1(3(7)8)2(6)4(9)10/h3-6,14-16,27H,7-11,23H2,1-2H3,(H,25,28);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZQFQDPKQWTYMLH-UHFFFAOYSA-N
XLogP0.27
TPSA206.54 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 50.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid (CID 86273064) is 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid is CC(C)(CO)CN1CC2C(CNC(=O)c3cc(Cl)c(N)c4cccnc34)C2C1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid?
The InChIKey is ZQFQDPKQWTYMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2.C4H6O6/c1-21(2,11-27)10-26-8-15-14(16(15)9-26)7-25-20(28)13-6-17(22)18(23)12-4-3-5-24-19(12)13;5-1(3(7)8)2(6)4(9)10/h3-6,14-16,27H,7-11,23H2,1-2H3,(H,25,28);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid?
5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid has a molecular weight of 553.01 g/mol, XLogP of 0.27, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-N-[[3-(3-hydroxy-2,2-dimethylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 86273064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).