(5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one

C18H16N4O — CID 163439646

IUPAC(5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCn1cc2c(n1)CC[C@@H]([C@H]1c3ccccc3-c3cncn31)C2=O
InChIInChI=1S/C18H16N4O/c1-21-9-14-15(20-21)7-6-13(18(14)23)17-12-5-3-2-4-11(12)16-8-19-10-22(16)17/h2-5,8-10,13,17H,6-7H2,1H3/t13-,17+/m0/s1
InChIKeyAXKROFFMVXPGJG-SUMWQHHRSA-N
MW304.35 g/mol
LogP2.63
Rot. Bonds1

About (5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one

(5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 163439646) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is (5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name(5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID163439646
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name(5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCn1cc2c(n1)CC[C@@H]([C@H]1c3ccccc3-c3cncn31)C2=O
InChIInChI=1S/C18H16N4O/c1-21-9-14-15(20-21)7-6-13(18(14)23)17-12-5-3-2-4-11(12)16-8-19-10-22(16)17/h2-5,8-10,13,17H,6-7H2,1H3/t13-,17+/m0/s1
InChIKeyAXKROFFMVXPGJG-SUMWQHHRSA-N
XLogP2.63
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(5H-imidazo[5,1-a]isoindol-5-yl)-5-oxo-7,8-dihydro-6H-quinoline-2-carboxamide
CID 129296330
(5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-3-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-4-one
CID 145337730
4-(5H-imidazo[5,1-a]isoindol-5-yl)-2,2-dimethyloxolan-3-one
CID 129282950
5-cyclohexyl-5H-imidazo[5,1-a]isoindole
CID 137374390
5-(oxan-4-yl)-5H-imidazo[5,1-a]isoindole
CID 137374520
trans-(1R,2S)-2-(5H-imidazo[5,1-a]isoindol-5-yl)cyclobutan-1-ol
CID 137405919
4-(5H-imidazo[5,1-a]isoindol-5-yl)cyclohexane-1-carbonitrile
CID 137374490
4-(5H-imidazo[5,1-a]isoindol-5-yl)thiane 1,1-dioxide
CID 137374425
5-(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)-5H-imidazo[5,1-a]isoindole
CID 162230976
(1S,2R)-2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]tricyclo[4.2.0.03,8]octan-1-ol
CID 129296529
5-(3,3-dimethylcyclobutyl)-5H-imidazo[5,1-a]isoindole
CID 137374403
2-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylcyclobutan-1-ol
CID 175796682

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of (5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one (CID 163439646) is (5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for (5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for (5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one is Cn1cc2c(n1)CC[C@@H]([C@H]1c3ccccc3-c3cncn31)C2=O.
What is the InChIKey of (5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is AXKROFFMVXPGJG-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H16N4O/c1-21-9-14-15(20-21)7-6-13(18(14)23)17-12-5-3-2-4-11(12)16-8-19-10-22(16)17/h2-5,8-10,13,17H,6-7H2,1H3/t13-,17+/m0/s1.
What are the key properties of (5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one?
(5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 304.35 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-2-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 163439646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).