(3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C17H15Cl2N3O3 — CID 94130035

IUPAC(3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)NCCNc2ncc(Cl)cc2Cl)Cc2ccccc21
InChIInChI=1S/C17H15Cl2N3O3/c18-11-8-13(19)15(22-9-11)20-5-6-21-16(23)14-7-10-3-1-2-4-12(10)17(24)25-14/h1-4,8-9,14H,5-7H2,(H,20,22)(H,21,23)/t14-/m0/s1
InChIKeyBETMPLXLZZSQNJ-AWEZNQCLSA-N
MW380.23 g/mol
LogP2.70
Rot. Bonds5

About (3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 94130035) has the molecular formula C17H15Cl2N3O3 and a molecular weight of 380.23 g/mol. Its IUPAC name is (3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID94130035
Molecular FormulaC17H15Cl2N3O3
Molecular Weight380.23 g/mol
Exact Mass379.05
IUPAC Name(3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)NCCNc2ncc(Cl)cc2Cl)Cc2ccccc21
InChIInChI=1S/C17H15Cl2N3O3/c18-11-8-13(19)15(22-9-11)20-5-6-21-16(23)14-7-10-3-1-2-4-12(10)17(24)25-14/h1-4,8-9,14H,5-7H2,(H,20,22)(H,21,23)/t14-/m0/s1
InChIKeyBETMPLXLZZSQNJ-AWEZNQCLSA-N
XLogP2.70
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]cyclopropane-1-carboxamide
CID 55723456
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228
(3S)-N-[2-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 9117473
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-ethylazetidine-2-carboxamide
CID 136560466
N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 134039442
(3S)-N-[3-(benzimidazol-1-yl)propyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 94491723
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4516531
tert-butyl 2-[2-[(3,5-dichloro-2-pyridinyl)amino]ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 60554807
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235
5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51081170
(3S)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30823270

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 94130035) is (3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)NCCNc2ncc(Cl)cc2Cl)Cc2ccccc21.
What is the InChIKey of (3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is BETMPLXLZZSQNJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3/c18-11-8-13(19)15(22-9-11)20-5-6-21-16(23)14-7-10-3-1-2-4-12(10)17(24)25-14/h1-4,8-9,14H,5-7H2,(H,20,22)(H,21,23)/t14-/m0/s1.
What are the key properties of (3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 380.23 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 94130035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).