6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine

C41H46Cl2N6O8 — CID 159342406

IUPAC6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine
SMILESCC[C@@H]1C[C@H](N(Cc2ccc(OC)cc2OC)c2c([N+](=O)[O-])cnc3ccc(Cl)cc23)CCO1.CC[C@@H]1C[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Cl)cc23)CCO1
InChIInChI=1S/C25H28ClN3O5.C16H18ClN3O3/c1-4-19-12-18(9-10-34-19)28(15-16-5-7-20(32-2)13-24(16)33-3)25-21-11-17(26)6-8-22(21)27-14-23(25)29(30)31;1-2-12-8-11(5-6-23-12)19-16-13-7-10(17)3-4-14(13)18-9-15(16)20(21)22/h5-8,11,13-14,18-19H,4,9-10,12,15H2,1-3H3;3-4,7,9,11-12H,2,5-6,8H2,1H3,(H,18,19)/t18-,19-;11-,12-/m11/s1
InChIKeyLGHIDBLYKIBZGP-IQVGZANGSA-N
MW821.76 g/mol
LogP9.94
Rot. Bonds12

About 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine

6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine (PubChem CID 159342406) has the molecular formula C41H46Cl2N6O8 and a molecular weight of 821.76 g/mol. Its IUPAC name is 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine
PubChem CID159342406
Molecular FormulaC41H46Cl2N6O8
Molecular Weight821.76 g/mol
Exact Mass820.28
IUPAC Name6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine
SMILESCC[C@@H]1C[C@H](N(Cc2ccc(OC)cc2OC)c2c([N+](=O)[O-])cnc3ccc(Cl)cc23)CCO1.CC[C@@H]1C[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Cl)cc23)CCO1
InChIInChI=1S/C25H28ClN3O5.C16H18ClN3O3/c1-4-19-12-18(9-10-34-19)28(15-16-5-7-20(32-2)13-24(16)33-3)25-21-11-17(26)6-8-22(21)27-14-23(25)29(30)31;1-2-12-8-11(5-6-23-12)19-16-13-7-10(17)3-4-14(13)18-9-15(16)20(21)22/h5-8,11,13-14,18-19H,4,9-10,12,15H2,1-3H3;3-4,7,9,11-12H,2,5-6,8H2,1H3,(H,18,19)/t18-,19-;11-,12-/m11/s1
InChIKeyLGHIDBLYKIBZGP-IQVGZANGSA-N
XLogP9.94
TPSA164.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.76
LogP ≤ 59.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine
CID 159342407
N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-N-[(2S,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
CID 135324897
6-methoxy-N-[(2S,4S)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
CID 126666776
potassium;bis[bis(phosphanyl)phosphanyl]-[diphosphanyl(phosphanyl)phosphanyl]phosphane;6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine;4,6-dichloro-3-nitroquinoline;6-(difluoromethyl)-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine;6-(difluoromethyl)-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine;6-(difluoromethyl)-4-N-[(2R,4R)-2-methyloxan-4-yl]quinoline-3,4-diamine;2,2-difluoro-1-phenylethanone;(2R,4R)-N-[(2,4-dimethoxyphenyl)methyl]-2-methyloxan-4-amine;2-[4-[(2,4-dimethoxyphenyl)methyl-[(2R,4R)-2-methyloxan-4-yl]amino]-3-nitroquinolin-6-yl]-2,2-difluoro-1-phenylethanone;N-ethyl-N-propan-2-ylpropan-2-amine;hepta-1,3,5-triyne;hexatriaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34-heptadecayne;molecular hydrogen;pentatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;phosphane;tetratriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33-heptadecayne;2,2,2-trifluoroacetic acid;tritriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31-hexadecayne;hydroxide
CID 163726931
4-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122059889
6-isocyano-N-[(2R,4R)-2-methyloxan-4-yl]-3-nitroquinolin-4-amine
CID 140778445
6-methoxy-4-methyl-3-nitroquinoline
CID 612778
6-chloro-4-(2,4-dimethoxyanilino)quinoline-3-carbonitrile;hydrochloride
CID 71779766
2-[(3-chloro-6-methoxyquinolin-4-yl)-methylamino]-N-cyclopropylacetamide
CID 138052900
2-N,2-N-bis[(2,4-dimethoxyphenyl)methyl]-5-nitropyridine-2,4-diamine;(6,8-dichloro-3,4-dihydro-1H-isoquinolin-2-yl)-(oxan-2-yl)methanone
CID 177026250
N-(5-chloro-2-methyl-4-nitrophenyl)-2-propyloxan-4-amine
CID 104668013
2-N,4-N-dicyclopropyl-2-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 32799882

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine?
The IUPAC name of 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine (CID 159342406) is 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine?
The canonical SMILES for 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine is CC[C@@H]1C[C@H](N(Cc2ccc(OC)cc2OC)c2c([N+](=O)[O-])cnc3ccc(Cl)cc23)CCO1.CC[C@@H]1C[C@H](Nc2c([N+](=O)[O-])cnc3ccc(Cl)cc23)CCO1.
What is the InChIKey of 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine?
The InChIKey is LGHIDBLYKIBZGP-IQVGZANGSA-N. The full InChI is InChI=1S/C25H28ClN3O5.C16H18ClN3O3/c1-4-19-12-18(9-10-34-19)28(15-16-5-7-20(32-2)13-24(16)33-3)25-21-11-17(26)6-8-22(21)27-14-23(25)29(30)31;1-2-12-8-11(5-6-23-12)19-16-13-7-10(17)3-4-14(13)18-9-15(16)20(21)22/h5-8,11,13-14,18-19H,4,9-10,12,15H2,1-3H3;3-4,7,9,11-12H,2,5-6,8H2,1H3,(H,18,19)/t18-,19-;11-,12-/m11/s1.
What are the key properties of 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine?
6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine has a molecular weight of 821.76 g/mol, XLogP of 9.94, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine;6-chloro-N-[(2R,4R)-2-ethyloxan-4-yl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 159342406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).