2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole

C24H24N4O — CID 169007857

IUPAC2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole
SMILES[C-]#[N+]c1ccccc1-n1nc2c(c1C)CC(N1Cc3cccc(OC)c3C1)CC2
InChIInChI=1S/C24H24N4O/c1-16-19-13-18(27-14-17-7-6-10-24(29-3)20(17)15-27)11-12-21(19)26-28(16)23-9-5-4-8-22(23)25-2/h4-10,18H,11-15H2,1,3H3
InChIKeyOLIHLNDWKQTUOO-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.61
Rot. Bonds3

About 2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole

2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole (PubChem CID 169007857) has the molecular formula C24H24N4O and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole
PubChem CID169007857
Molecular FormulaC24H24N4O
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole
SMILES[C-]#[N+]c1ccccc1-n1nc2c(c1C)CC(N1Cc3cccc(OC)c3C1)CC2
InChIInChI=1S/C24H24N4O/c1-16-19-13-18(27-14-17-7-6-10-24(29-3)20(17)15-27)11-12-21(19)26-28(16)23-9-5-4-8-22(23)25-2/h4-10,18H,11-15H2,1,3H3
InChIKeyOLIHLNDWKQTUOO-UHFFFAOYSA-N
XLogP4.61
TPSA34.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-4,5,6,7-tetrahydroindazol-3-amine
CID 169007860
1-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-4-methylpiperazine
CID 14181059
1-(2-methoxyphenyl)-4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazine
CID 7441356
1-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)piperazine;dihydrochloride
CID 67828788
2-[2-(2-chlorophenyl)-3-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2,3-dihydro-1H-indene-4-carbonitrile
CID 166845771
3-[4-(2-methoxyphenyl)piperazin-1-yl]cyclopentan-1-one
CID 112723099
[(5R)-1-ethyl-5-[4-(2-methoxyphenyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26140211
methyl 2-[2-(2-chlorophenyl)-5-(8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]acetate
CID 156786744
5-methoxy-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-2-amine
CID 105456525
4-methoxy-1,3-dihydroisoindol-2-amine
CID 125426011
4-[4-(2-methoxyphenyl)piperazin-1-yl]cyclohexan-1-one
CID 10565307
(2S)-8-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 67639312

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
The IUPAC name of 2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole (CID 169007857) is 2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole is [C-]#[N+]c1ccccc1-n1nc2c(c1C)CC(N1Cc3cccc(OC)c3C1)CC2.
What is the InChIKey of 2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
The InChIKey is OLIHLNDWKQTUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O/c1-16-19-13-18(27-14-17-7-6-10-24(29-3)20(17)15-27)11-12-21(19)26-28(16)23-9-5-4-8-22(23)25-2/h4-10,18H,11-15H2,1,3H3.
What are the key properties of 2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole?
2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole has a molecular weight of 384.48 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanophenyl)-5-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methyl-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 169007857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).