5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride

C22H29ClN4O — CID 120858308

IUPAC5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1cc2c(c(CN3C[C@H]4CCC[C@@]4(c4nc(CC5CC5)no4)C3)c1)NCC2
InChIInChI=1S/C22H28N4O.ClH/c1-3-16-8-10-23-20(16)17(4-1)12-26-13-18-5-2-9-22(18,14-26)21-24-19(25-27-21)11-15-6-7-15;/h1,3-4,15,18,23H,2,5-14H2;1H/t18-,22-;/m1./s1
InChIKeyFCYAWIXDTSMHBK-TVNLMDKXSA-N
MW400.95 g/mol
LogP3.97
Rot. Bonds5

About 5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride

5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120858308) has the molecular formula C22H29ClN4O and a molecular weight of 400.95 g/mol. Its IUPAC name is 5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120858308
Molecular FormulaC22H29ClN4O
Molecular Weight400.95 g/mol
Exact Mass400.20
IUPAC Name5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1cc2c(c(CN3C[C@H]4CCC[C@@]4(c4nc(CC5CC5)no4)C3)c1)NCC2
InChIInChI=1S/C22H28N4O.ClH/c1-3-16-8-10-23-20(16)17(4-1)12-26-13-18-5-2-9-22(18,14-26)21-24-19(25-27-21)11-15-6-7-15;/h1,3-4,15,18,23H,2,5-14H2;1H/t18-,22-;/m1./s1
InChIKeyFCYAWIXDTSMHBK-TVNLMDKXSA-N
XLogP3.97
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.95
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride (CID 120858308) is 5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride is Cl.c1cc2c(c(CN3C[C@H]4CCC[C@@]4(c4nc(CC5CC5)no4)C3)c1)NCC2.
What is the InChIKey of 5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is FCYAWIXDTSMHBK-TVNLMDKXSA-N. The full InChI is InChI=1S/C22H28N4O.ClH/c1-3-16-8-10-23-20(16)17(4-1)12-26-13-18-5-2-9-22(18,14-26)21-24-19(25-27-21)11-15-6-7-15;/h1,3-4,15,18,23H,2,5-14H2;1H/t18-,22-;/m1./s1.
What are the key properties of 5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride?
5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 400.95 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,6aS)-2-(2,3-dihydro-1H-indol-7-ylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]-3-(cyclopropylmethyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120858308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).