N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide

C21H21N3O3 — CID 47793364

IUPACN-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(CN2CCOCC2)c1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H21N3O3/c25-20-18-7-2-1-5-16(18)13-19(23-20)21(26)22-17-6-3-4-15(12-17)14-24-8-10-27-11-9-24/h1-7,12-13H,8-11,14H2,(H,22,26)(H,23,25)
InChIKeyGZERJVQDJWFQDV-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.61
Rot. Bonds4

About N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide

N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 47793364) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID47793364
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(CN2CCOCC2)c1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H21N3O3/c25-20-18-7-2-1-5-16(18)13-19(23-20)21(26)22-17-6-3-4-15(12-17)14-24-8-10-27-11-9-24/h1-7,12-13H,8-11,14H2,(H,22,26)(H,23,25)
InChIKeyGZERJVQDJWFQDV-UHFFFAOYSA-N
XLogP2.61
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 58543334
1-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-2H-isoquinoline-3-carboxamide
CID 78813070
3-(4-methoxyphenyl)-N-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19508813
N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-carboxamide
CID 851463
N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 99804543
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1-oxoisochromene-3-carboxamide
CID 91653338
N-[3-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethylsulfanyl)benzamide
CID 47776622
N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802764
N-benzyl-N-(1-morpholin-4-ylpropan-2-yl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 56501654
[3-(morpholin-4-ylmethyl)phenyl]thiourea
CID 97033783
N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]naphthalene-1-carboxamide
CID 60536022
2-(2-methylindol-1-yl)-N-[3-(morpholin-4-ylmethyl)phenyl]acetamide
CID 47776662

Frequently Asked Questions

What is the IUPAC name of N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide (CID 47793364) is N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide is O=C(Nc1cccc(CN2CCOCC2)c1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is GZERJVQDJWFQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c25-20-18-7-2-1-5-16(18)13-19(23-20)21(26)22-17-6-3-4-15(12-17)14-24-8-10-27-11-9-24/h1-7,12-13H,8-11,14H2,(H,22,26)(H,23,25).
What are the key properties of N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide?
N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 363.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 47793364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).