N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide

C30H27N5O2 — CID 135141309

IUPACN-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide
SMILESCCC(NC(=O)c1ccc2cnccc2c1)c1cccc(-c2ccc(C(=O)Nc3cnn(C)c3)cc2)c1
InChIInChI=1S/C30H27N5O2/c1-3-28(34-30(37)25-11-12-26-17-31-14-13-23(26)16-25)24-6-4-5-22(15-24)20-7-9-21(10-8-20)29(36)33-27-18-32-35(2)19-27/h4-19,28H,3H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyLORMYSQGCSXUMG-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.77
Rot. Bonds7

About N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide

N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide (PubChem CID 135141309) has the molecular formula C30H27N5O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide
PubChem CID135141309
Molecular FormulaC30H27N5O2
Molecular Weight489.58 g/mol
Exact Mass489.22
IUPAC NameN-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide
SMILESCCC(NC(=O)c1ccc2cnccc2c1)c1cccc(-c2ccc(C(=O)Nc3cnn(C)c3)cc2)c1
InChIInChI=1S/C30H27N5O2/c1-3-28(34-30(37)25-11-12-26-17-31-14-13-23(26)16-25)24-6-4-5-22(15-24)20-7-9-21(10-8-20)29(36)33-27-18-32-35(2)19-27/h4-19,28H,3H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyLORMYSQGCSXUMG-UHFFFAOYSA-N
XLogP5.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)propyl]benzamide
CID 119059594
4-[3-[1-(isoquinoline-6-carbonylamino)propyl]phenyl]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,3-thiazole-2-carboxamide
CID 135141134
N-[(1S)-2-(dimethylamino)-1-(3-methylphenyl)ethyl]isoquinoline-6-carboxamide
CID 158602535
2-(isoquinoline-6-carbonylamino)butanoic acid
CID 110485108
N-[3-(1-methylpyrazol-4-yl)phenyl]pyridine-4-carboxamide
CID 110482049
3-(1-methylpyrazol-4-yl)-N-pyridin-4-ylbenzamide
CID 110486276
4-(1-methylimidazol-2-yl)-N-[1-(1-methylpyrazol-4-yl)propyl]benzamide
CID 119069701
1-methyl-N-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 18146246
N-(4-methoxyphenyl)isoquinoline-6-carboxamide
CID 110485186
1-(1-isoquinolin-6-ylpropyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]urea;molecular hydrogen
CID 143891625
4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
CID 60749610
N-ethylisoquinoline-6-carboxamide
CID 110485080

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide?
The IUPAC name of N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide (CID 135141309) is N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide.
What is the SMILES notation for N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide?
The canonical SMILES for N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide is CCC(NC(=O)c1ccc2cnccc2c1)c1cccc(-c2ccc(C(=O)Nc3cnn(C)c3)cc2)c1.
What is the InChIKey of N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide?
The InChIKey is LORMYSQGCSXUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N5O2/c1-3-28(34-30(37)25-11-12-26-17-31-14-13-23(26)16-25)24-6-4-5-22(15-24)20-7-9-21(10-8-20)29(36)33-27-18-32-35(2)19-27/h4-19,28H,3H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide?
N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[4-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]phenyl]propyl]isoquinoline-6-carboxamide is sourced from PubChem (CID 135141309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).