1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C21H17N3 — CID 175796578

IUPAC1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1[C@@H]1c3ccccc3-c3cncn31)CCCC2
InChIInChI=1S/C21H17N3/c22-11-15-10-9-14-5-1-2-6-16(14)20(15)21-18-8-4-3-7-17(18)19-12-23-13-24(19)21/h3-4,7-10,12-13,21H,1-2,5-6H2/t21-/m0/s1
InChIKeyOPWKTCICRILFBZ-NRFANRHFSA-N
MW311.39 g/mol
LogP4.25
Rot. Bonds1

About 1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 175796578) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID175796578
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1[C@@H]1c3ccccc3-c3cncn31)CCCC2
InChIInChI=1S/C21H17N3/c22-11-15-10-9-14-5-1-2-6-16(14)20(15)21-18-8-4-3-7-17(18)19-12-23-13-24(19)21/h3-4,7-10,12-13,21H,1-2,5-6H2/t21-/m0/s1
InChIKeyOPWKTCICRILFBZ-NRFANRHFSA-N
XLogP4.25
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 175796578) is 1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is N#Cc1ccc2c(c1[C@@H]1c3ccccc3-c3cncn31)CCCC2.
What is the InChIKey of 1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is OPWKTCICRILFBZ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17N3/c22-11-15-10-9-14-5-1-2-6-16(14)20(15)21-18-8-4-3-7-17(18)19-12-23-13-24(19)21/h3-4,7-10,12-13,21H,1-2,5-6H2/t21-/m0/s1.
What are the key properties of 1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 175796578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).