(2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

C21H23Cl2N3O6 — CID 18713412

IUPAC(2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)N(Cc1cc(Cl)nc(Cl)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C21H23Cl2N3O6/c1-11-5-14(25(21(29)32-4)10-12-6-18(22)24-19(23)7-12)13-8-16(30-2)17(31-3)9-15(13)26(11)20(27)28/h6-9,11,14H,5,10H2,1-4H3,(H,27,28)/t11-,14+/m1/s1
InChIKeyABIPELMUCZBLQH-RISCZKNCSA-N
MW484.34 g/mol
LogP4.99
Rot. Bonds5

About (2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid

(2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (PubChem CID 18713412) has the molecular formula C21H23Cl2N3O6 and a molecular weight of 484.34 g/mol. Its IUPAC name is (2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
PubChem CID18713412
Molecular FormulaC21H23Cl2N3O6
Molecular Weight484.34 g/mol
Exact Mass483.10
IUPAC Name(2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
SMILESCOC(=O)N(Cc1cc(Cl)nc(Cl)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(OC)c(OC)cc21
InChIInChI=1S/C21H23Cl2N3O6/c1-11-5-14(25(21(29)32-4)10-12-6-18(22)24-19(23)7-12)13-8-16(30-2)17(31-3)9-15(13)26(11)20(27)28/h6-9,11,14H,5,10H2,1-4H3,(H,27,28)/t11-,14+/m1/s1
InChIKeyABIPELMUCZBLQH-RISCZKNCSA-N
XLogP4.99
TPSA101.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.34
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The IUPAC name of (2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (CID 18713412) is (2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is COC(=O)N(Cc1cc(Cl)nc(Cl)c1)[C@H]1C[C@@H](C)N(C(=O)O)c2cc(OC)c(OC)cc21.
What is the InChIKey of (2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
The InChIKey is ABIPELMUCZBLQH-RISCZKNCSA-N. The full InChI is InChI=1S/C21H23Cl2N3O6/c1-11-5-14(25(21(29)32-4)10-12-6-18(22)24-19(23)7-12)13-8-16(30-2)17(31-3)9-15(13)26(11)20(27)28/h6-9,11,14H,5,10H2,1-4H3,(H,27,28)/t11-,14+/m1/s1.
What are the key properties of (2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid?
(2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid has a molecular weight of 484.34 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[(2,6-dichloro-4-pyridinyl)methyl-methoxycarbonylamino]-6,7-dimethoxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid is sourced from PubChem (CID 18713412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).