N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide

C27H27N3O3 — CID 163574840

IUPACN-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide
SMILESCC1(NC(=O)c2ccc(N3CCOCC3)cc2)C=CC(c2c[nH]c(=O)c3ccccc23)=CC1
InChIInChI=1S/C27H27N3O3/c1-27(29-25(31)20-6-8-21(9-7-20)30-14-16-33-17-15-30)12-10-19(11-13-27)24-18-28-26(32)23-5-3-2-4-22(23)24/h2-12,18H,13-17H2,1H3,(H,28,32)(H,29,31)
InChIKeyGCOMOWPOQFMSIV-UHFFFAOYSA-N
MW441.53 g/mol
LogP3.90
Rot. Bonds4

About N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide

N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide (PubChem CID 163574840) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide
PubChem CID163574840
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide
SMILESCC1(NC(=O)c2ccc(N3CCOCC3)cc2)C=CC(c2c[nH]c(=O)c3ccccc23)=CC1
InChIInChI=1S/C27H27N3O3/c1-27(29-25(31)20-6-8-21(9-7-20)30-14-16-33-17-15-30)12-10-19(11-13-27)24-18-28-26(32)23-5-3-2-4-22(23)24/h2-12,18H,13-17H2,1H3,(H,28,32)(H,29,31)
InChIKeyGCOMOWPOQFMSIV-UHFFFAOYSA-N
XLogP3.90
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-morpholin-4-ylphenyl)-2H-isoquinolin-1-one
CID 141310888
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N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 58543334
N-(2,2-dimethylpropyl)-4-morpholin-4-ylbenzamide
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CID 136540076
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CID 20729332
N-butan-2-yl-4-morpholin-4-ylbenzamide
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4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418
N-[2-(1-methyl-6-oxopyridazin-3-yl)phenyl]-4-morpholin-4-ylbenzamide
CID 72717788
4-[2-(1H-indol-3-yl)ethyl]-3-methyl-N-(4-morpholin-4-ylphenyl)-5-oxo-2H-1,4-benzothiazepine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide?
The IUPAC name of N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide (CID 163574840) is N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide.
What is the SMILES notation for N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide?
The canonical SMILES for N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide is CC1(NC(=O)c2ccc(N3CCOCC3)cc2)C=CC(c2c[nH]c(=O)c3ccccc23)=CC1.
What is the InChIKey of N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide?
The InChIKey is GCOMOWPOQFMSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-27(29-25(31)20-6-8-21(9-7-20)30-14-16-33-17-15-30)12-10-19(11-13-27)24-18-28-26(32)23-5-3-2-4-22(23)24/h2-12,18H,13-17H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide?
N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide has a molecular weight of 441.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-4-(1-oxo-2H-isoquinolin-4-yl)cyclohexa-2,4-dien-1-yl]-4-morpholin-4-ylbenzamide is sourced from PubChem (CID 163574840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).