5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid

C26H37ClN4O8 — CID 86273792

IUPAC5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
SMILESCOCC(C)(C)CN1CCC(CNC(=O)c2cc(Cl)c(N)c3cccnc23)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H31ClN4O2.C4H6O6/c1-22(2,14-29-3)13-27-9-6-15(7-10-27)12-26-21(28)17-11-18(23)19(24)16-5-4-8-25-20(16)17;5-1(3(7)8)2(6)4(9)10/h4-5,8,11,15H,6-7,9-10,12-14,24H2,1-3H3,(H,26,28);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGGMBNYTXKZAXGJ-UHFFFAOYSA-N
MW569.06 g/mol
LogP1.46
Rot. Bonds10

About 5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid

5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid (PubChem CID 86273792) has the molecular formula C26H37ClN4O8 and a molecular weight of 569.06 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
PubChem CID86273792
Molecular FormulaC26H37ClN4O8
Molecular Weight569.06 g/mol
Exact Mass568.23
IUPAC Name5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
SMILESCOCC(C)(C)CN1CCC(CNC(=O)c2cc(Cl)c(N)c3cccnc23)CC1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H31ClN4O2.C4H6O6/c1-22(2,14-29-3)13-27-9-6-15(7-10-27)12-26-21(28)17-11-18(23)19(24)16-5-4-8-25-20(16)17;5-1(3(7)8)2(6)4(9)10/h4-5,8,11,15H,6-7,9-10,12-14,24H2,1-3H3,(H,26,28);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGGMBNYTXKZAXGJ-UHFFFAOYSA-N
XLogP1.46
TPSA195.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.06
LogP ≤ 51.46
H-Bond Donors ≤ 56
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-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of 5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid (CID 86273792) is 5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid is COCC(C)(C)CN1CCC(CNC(=O)c2cc(Cl)c(N)c3cccnc23)CC1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid?
The InChIKey is GGMBNYTXKZAXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2.C4H6O6/c1-22(2,14-29-3)13-27-9-6-15(7-10-27)12-26-21(28)17-11-18(23)19(24)16-5-4-8-25-20(16)17;5-1(3(7)8)2(6)4(9)10/h4-5,8,11,15H,6-7,9-10,12-14,24H2,1-3H3,(H,26,28);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid?
5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid has a molecular weight of 569.06 g/mol, XLogP of 1.46, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 86273792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).