5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C25H33ClN4O8 — CID 162041482

IUPAC5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESNc1c(Cl)cc(C(=O)NCC2CCN(CC3CCOCC3)C2)c2ncccc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C21H27ClN4O2.C4H6O6/c22-18-10-17(20-16(19(18)23)2-1-6-24-20)21(27)25-11-15-3-7-26(13-15)12-14-4-8-28-9-5-14;5-1(3(7)8)2(6)4(9)10/h1-2,6,10,14-15H,3-5,7-9,11-13,23H2,(H,25,27);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyDNCVNDGFVNZFAA-LREBCSMRSA-N
MW553.01 g/mol
LogP0.83
Rot. Bonds8

About 5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 162041482) has the molecular formula C25H33ClN4O8 and a molecular weight of 553.01 g/mol. Its IUPAC name is 5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
PubChem CID162041482
Molecular FormulaC25H33ClN4O8
Molecular Weight553.01 g/mol
Exact Mass552.20
IUPAC Name5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
SMILESNc1c(Cl)cc(C(=O)NCC2CCN(CC3CCOCC3)C2)c2ncccc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C21H27ClN4O2.C4H6O6/c22-18-10-17(20-16(19(18)23)2-1-6-24-20)21(27)25-11-15-3-7-26(13-15)12-14-4-8-28-9-5-14;5-1(3(7)8)2(6)4(9)10/h1-2,6,10,14-15H,3-5,7-9,11-13,23H2,(H,25,27);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyDNCVNDGFVNZFAA-LREBCSMRSA-N
XLogP0.83
TPSA195.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid with MolForge

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Related Compounds

5-amino-6-chloro-N-[[4-fluoro-1-(oxan-4-ylmethyl)piperidin-4-yl]methyl]quinoline-8-carboxamide
CID 86272361
5-amino-6-chloro-N-[[1-(3-methoxy-2,2-dimethylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;2,3-dihydroxybutanedioic acid
CID 86273792
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
5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 161140500
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
5-amino-N-(1-aza-4-azoniabicyclo[2.2.2]octan-2-ylmethyl)-6-chloroquinoline-8-carboxamide
CID 142101647
1-(5-amino-6-fluoroquinolin-8-yl)-3-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]propan-1-one;2,3-dihydroxybutanedioic acid
CID 160728499
5-amino-6-chloro-N-[[1-[(4-hydroxyoxan-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]quinoline-8-carboxamide
CID 122555447
4-amino-5-chloro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]-1-benzofuran-7-carboxamide;hydrochloride
CID 23627252
4-[[5-amino-6-chloro-8-[[3-(oxan-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methylcarbamoyl]-3,4-dihydro-2H-chromen-2-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 134274257
6-chloro-N-[[(2S)-1,4-diazabicyclo[2.2.2]octan-2-yl]methyl]-5-nitroquinoline-8-carboxamide
CID 10872494
2,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736396

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 162041482) is 5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is Nc1c(Cl)cc(C(=O)NCC2CCN(CC3CCOCC3)C2)c2ncccc12.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of 5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
The InChIKey is DNCVNDGFVNZFAA-LREBCSMRSA-N. The full InChI is InChI=1S/C21H27ClN4O2.C4H6O6/c22-18-10-17(20-16(19(18)23)2-1-6-24-20)21(27)25-11-15-3-7-26(13-15)12-14-4-8-28-9-5-14;5-1(3(7)8)2(6)4(9)10/h1-2,6,10,14-15H,3-5,7-9,11-13,23H2,(H,25,27);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of 5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?
5-amino-6-chloro-N-[[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 553.01 g/mol, XLogP of 0.83, 8 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-(oxan-4-ylmethyl)pyrrolidin-3-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 162041482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).