[1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone

C20H17Cl2N3O2 — CID 56960201

IUPAC[1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(Nc2cc(Cl)cc(Cl)c2)c2ccccc12)N1CCOCC1
InChIInChI=1S/C20H17Cl2N3O2/c21-13-9-14(22)11-15(10-13)24-19-17-4-2-1-3-16(17)18(12-23-19)20(26)25-5-7-27-8-6-25/h1-4,9-12H,5-8H2,(H,23,24)
InChIKeyZWIYYEYKOVNDAR-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.76
Rot. Bonds3

About [1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone

[1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone (PubChem CID 56960201) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is [1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone
PubChem CID56960201
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name[1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone
SMILESO=C(c1cnc(Nc2cc(Cl)cc(Cl)c2)c2ccccc12)N1CCOCC1
InChIInChI=1S/C20H17Cl2N3O2/c21-13-9-14(22)11-15(10-13)24-19-17-4-2-1-3-16(17)18(12-23-19)20(26)25-5-7-27-8-6-25/h1-4,9-12H,5-8H2,(H,23,24)
InChIKeyZWIYYEYKOVNDAR-UHFFFAOYSA-N
XLogP4.76
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(methylamino)isoquinolin-4-yl]-morpholin-4-ylmethanone
CID 106770053
[6-(3,5-dichloroanilino)-3-pyridinyl]-morpholin-4-ylmethanone
CID 109153503
morpholin-4-yl-(1-morpholin-4-ylisoquinolin-4-yl)methanone
CID 46360302
3-[[5-methyl-4-(morpholine-4-carbonyl)isoquinolin-1-yl]amino]benzoic acid
CID 71186139
[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 22334363
[4-(2-chloro-4-methylanilino)quinolin-3-yl]-morpholin-4-ylmethanone
CID 27371221
(2-anilino-3-pyridinyl)-morpholin-4-ylmethanone
CID 1440870
(4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone
CID 22334347
[4-(3-chloroanilino)-7-methyl-1,8-naphthyridin-3-yl]-morpholin-4-ylmethanone;hydrochloride
CID 146063918
[4-[3,5-bis(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 87607051
morpholin-4-yl-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 15992231
[4-[(4-chlorophenyl)methylamino]quinolin-3-yl]-morpholin-4-ylmethanone
CID 53001489

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone (CID 56960201) is [1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone is O=C(c1cnc(Nc2cc(Cl)cc(Cl)c2)c2ccccc12)N1CCOCC1.
What is the InChIKey of [1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone?
The InChIKey is ZWIYYEYKOVNDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c21-13-9-14(22)11-15(10-13)24-19-17-4-2-1-3-16(17)18(12-23-19)20(26)25-5-7-27-8-6-25/h1-4,9-12H,5-8H2,(H,23,24).
What are the key properties of [1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone?
[1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone has a molecular weight of 402.28 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichloroanilino)isoquinolin-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 56960201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).