5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid

C26H33ClN4O9 — CID 86272600

IUPAC5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
SMILESNc1c(Cl)cc(C(=O)NCC2C3CN(CC4(O)CCOCC4)CC23)c2ncccc12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H27ClN4O3.C4H6O6/c23-18-8-14(20-13(19(18)24)2-1-5-25-20)21(28)26-9-15-16-10-27(11-17(15)16)12-22(29)3-6-30-7-4-22;5-1(3(7)8)2(6)4(9)10/h1-2,5,8,15-17,29H,3-4,6-7,9-12,24H2,(H,26,28);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyXLVDMIBHOZRVAH-UHFFFAOYSA-N
MW581.02 g/mol
LogP-0.20
Rot. Bonds8

About 5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid

5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid (PubChem CID 86272600) has the molecular formula C26H33ClN4O9 and a molecular weight of 581.02 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-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-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
PubChem CID86272600
Molecular FormulaC26H33ClN4O9
Molecular Weight581.02 g/mol
Exact Mass580.19
IUPAC Name5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
SMILESNc1c(Cl)cc(C(=O)NCC2C3CN(CC4(O)CCOCC4)CC23)c2ncccc12.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H27ClN4O3.C4H6O6/c23-18-8-14(20-13(19(18)24)2-1-5-25-20)21(28)26-9-15-16-10-27(11-17(15)16)12-22(29)3-6-30-7-4-22;5-1(3(7)8)2(6)4(9)10/h1-2,5,8,15-17,29H,3-4,6-7,9-12,24H2,(H,26,28);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyXLVDMIBHOZRVAH-UHFFFAOYSA-N
XLogP-0.20
TPSA215.77 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.02
LogP ≤ 5-0.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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-[(4-hydroxyoxan-4-yl)methyl]-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-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid (CID 86272600) is 5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-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-[(4-hydroxyoxan-4-yl)methyl]-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-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid is Nc1c(Cl)cc(C(=O)NCC2C3CN(CC4(O)CCOCC4)CC23)c2ncccc12.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid?
The InChIKey is XLVDMIBHOZRVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3.C4H6O6/c23-18-8-14(20-13(19(18)24)2-1-5-25-20)21(28)26-9-15-16-10-27(11-17(15)16)12-22(29)3-6-30-7-4-22;5-1(3(7)8)2(6)4(9)10/h1-2,5,8,15-17,29H,3-4,6-7,9-12,24H2,(H,26,28);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid?
5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid has a molecular weight of 581.02 g/mol, XLogP of -0.20, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloro-N-[[3-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 86272600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).