1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide

C23H25N3O3 — CID 99783936

IUPAC1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc2ccccc12
InChIInChI=1S/C23H25N3O3/c1-25(16-17-7-9-19(10-8-17)26-11-13-29-14-12-26)23(27)21-15-18-5-3-4-6-20(18)22(24-21)28-2/h3-10,15H,11-14,16H2,1-2H3
InChIKeyAJCORRKGOQBGKC-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.35
Rot. Bonds5

About 1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide

1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide (PubChem CID 99783936) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide
PubChem CID99783936
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide
SMILESCOc1nc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc2ccccc12
InChIInChI=1S/C23H25N3O3/c1-25(16-17-7-9-19(10-8-17)26-11-13-29-14-12-26)23(27)21-15-18-5-3-4-6-20(18)22(24-21)28-2/h3-10,15H,11-14,16H2,1-2H3
InChIKeyAJCORRKGOQBGKC-UHFFFAOYSA-N
XLogP3.35
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-naphthalen-1-yloxybutanamide
CID 55713133
N,2-dimethyl-N-[(4-morpholin-4-ylphenyl)methyl]-6-phenylpyridine-3-carboxamide
CID 24532594
3-(2-methoxyphenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 31646408
3-[[4-(dimethylamino)phenyl]methyl]-1-methyl-1-[(4-morpholin-4-ylphenyl)methyl]urea
CID 38949614
1-[(4-chlorophenyl)methyl]-1-methyl-3-[(4-morpholin-4-ylphenyl)methyl]urea
CID 86831390
3-chloro-5-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-4-propoxybenzamide
CID 26972977
3-[2-(4-methoxyphenyl)-1H-indol-3-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 26973103
N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 134013173
N-methyl-3-(methylsulfonylmethyl)-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 26973012
(E)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-phenylprop-2-enamide
CID 26972711
N-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 55505673
N,1-dimethyl-N-[(4-morpholin-4-ylphenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 31660346

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide?
The IUPAC name of 1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide (CID 99783936) is 1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide is COc1nc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc2ccccc12.
What is the InChIKey of 1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide?
The InChIKey is AJCORRKGOQBGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-25(16-17-7-9-19(10-8-17)26-11-13-29-14-12-26)23(27)21-15-18-5-3-4-6-20(18)22(24-21)28-2/h3-10,15H,11-14,16H2,1-2H3.
What are the key properties of 1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide?
1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 99783936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).