1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide

C24H25ClN4O3 — CID 55666693

IUPAC1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide
SMILESCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C24H25ClN4O3/c1-2-28(24(31)21-15-17-5-3-4-6-20(17)23(25)27-21)16-22(30)26-18-7-9-19(10-8-18)29-11-13-32-14-12-29/h3-10,15H,2,11-14,16H2,1H3,(H,26,30)
InChIKeyBDDIAXWOMAFTLN-UHFFFAOYSA-N
MW452.94 g/mol
LogP3.83
Rot. Bonds6

About 1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide

1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide (PubChem CID 55666693) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide
PubChem CID55666693
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide
SMILESCCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C24H25ClN4O3/c1-2-28(24(31)21-15-17-5-3-4-6-20(17)23(25)27-21)16-22(30)26-18-7-9-19(10-8-18)29-11-13-32-14-12-29/h3-10,15H,2,11-14,16H2,1H3,(H,26,30)
InChIKeyBDDIAXWOMAFTLN-UHFFFAOYSA-N
XLogP3.83
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyridine-2-carboxamide
CID 51156383
2,5-dichloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 55342013
6-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 55342135
2-[ethyl-(2-naphthalen-2-ylsulfanylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55369929
N-ethyl-3,7-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide
CID 60567089
2-[ethyl(naphthalen-1-ylmethyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55356704
5-chloro-N-ethyl-3-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-1-benzofuran-2-carboxamide
CID 55380606
N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2-(2-phenylethyl)benzamide
CID 55342172
N-ethyl-2,2-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 51156382
N-ethyl-3-fluoro-4-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 51230349
N-ethyl-4-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]pentanamide
CID 51156379
N-ethyl-2-(2-fluorophenyl)-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
CID 8960473

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide (CID 55666693) is 1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide is CCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide?
The InChIKey is BDDIAXWOMAFTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-2-28(24(31)21-15-17-5-3-4-6-20(17)23(25)27-21)16-22(30)26-18-7-9-19(10-8-18)29-11-13-32-14-12-29/h3-10,15H,2,11-14,16H2,1H3,(H,26,30).
What are the key properties of 1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide?
1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide has a molecular weight of 452.94 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-ethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 55666693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).