5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C28H31N5O3 — CID 142284625

IUPAC5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C3CC3C4N3CCN(CCO)CC3)no2)cc1C#N
InChIInChI=1S/C28H31N5O3/c1-17(2)35-24-7-6-18(14-19(24)16-29)28-30-27(31-36-28)21-5-3-4-20-25(21)22-15-23(22)26(20)33-10-8-32(9-11-33)12-13-34/h3-7,14,17,22-23,26,34H,8-13,15H2,1-2H3
InChIKeyCFSPBGDVGWXCQJ-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.83
Rot. Bonds7

About 5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 142284625) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID142284625
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3C3CC3C4N3CCN(CCO)CC3)no2)cc1C#N
InChIInChI=1S/C28H31N5O3/c1-17(2)35-24-7-6-18(14-19(24)16-29)28-30-27(31-36-28)21-5-3-4-20-25(21)22-15-23(22)26(20)33-10-8-32(9-11-33)12-13-34/h3-7,14,17,22-23,26,34H,8-13,15H2,1-2H3
InChIKeyCFSPBGDVGWXCQJ-UHFFFAOYSA-N
XLogP3.83
TPSA98.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Related Compounds

5-[3-[1-[4-(2-hydroxyethyl)piperazin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52939528
N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyacetamide
CID 142284661
5-[3-[(1S)-1-(2-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 52938427
N-[2-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-1,1a,6,6a-tetrahydrocyclopropa[b]inden-6-yl]-2-methoxyethanesulfonamide
CID 142284688
5-[3-(6-oxo-1a,6a-dihydro-1H-cyclopropa[a]inden-2-yl)-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 142284662
5-[3-[(1S)-1-methyl-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344610
5-[3-[(1S)-1-[(4-hydroxy-2-methylbutan-2-yl)amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 156674548
2-propan-2-yloxy-5-[3-[1-(2-pyrrolidin-1-ylethylsulfanylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 144841118
5-[3-[1-[3-(1-hydroxyethenyl)azetidin-1-yl]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344742
5-[3-[1-(1-hydroxyethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 146476680
5-[3-[1-(1-hydroxybutan-2-ylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344659
5-[3-[1-[[(2S)-2,3-dihydroxypropyl]amino]-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 58344718

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 142284625) is 5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3C3CC3C4N3CCN(CCO)CC3)no2)cc1C#N.
What is the InChIKey of 5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is CFSPBGDVGWXCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-17(2)35-24-7-6-18(14-19(24)16-29)28-30-27(31-36-28)21-5-3-4-20-25(21)22-15-23(22)26(20)33-10-8-32(9-11-33)12-13-34/h3-7,14,17,22-23,26,34H,8-13,15H2,1-2H3.
What are the key properties of 5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 485.59 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 142284625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).