[(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride

C22H32ClN5O2 — CID 69136130

IUPAC[(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride
SMILESCc1noc(-c2ccc(N3CC[C@H](C(=O)N4CCN(C(C)C)[C@@H](C)C4)C3)cc2)n1.Cl
InChIInChI=1S/C22H31N5O2.ClH/c1-15(2)27-12-11-26(13-16(27)3)22(28)19-9-10-25(14-19)20-7-5-18(6-8-20)21-23-17(4)24-29-21;/h5-8,15-16,19H,9-14H2,1-4H3;1H/t16-,19-;/m0./s1
InChIKeyCLUKWCQSAXIZCG-QSVLQNJRSA-N
MW433.98 g/mol
LogP3.23
Rot. Bonds4

About [(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride

[(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride (PubChem CID 69136130) has the molecular formula C22H32ClN5O2 and a molecular weight of 433.98 g/mol. Its IUPAC name is [(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride
PubChem CID69136130
Molecular FormulaC22H32ClN5O2
Molecular Weight433.98 g/mol
Exact Mass433.22
IUPAC Name[(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride
SMILESCc1noc(-c2ccc(N3CC[C@H](C(=O)N4CCN(C(C)C)[C@@H](C)C4)C3)cc2)n1.Cl
InChIInChI=1S/C22H31N5O2.ClH/c1-15(2)27-12-11-26(13-16(27)3)22(28)19-9-10-25(14-19)20-7-5-18(6-8-20)21-23-17(4)24-29-21;/h5-8,15-16,19H,9-14H2,1-4H3;1H/t16-,19-;/m0./s1
InChIKeyCLUKWCQSAXIZCG-QSVLQNJRSA-N
XLogP3.23
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.98
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride?
The IUPAC name of [(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride (CID 69136130) is [(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for [(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride is Cc1noc(-c2ccc(N3CC[C@H](C(=O)N4CCN(C(C)C)[C@@H](C)C4)C3)cc2)n1.Cl.
What is the InChIKey of [(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride?
The InChIKey is CLUKWCQSAXIZCG-QSVLQNJRSA-N. The full InChI is InChI=1S/C22H31N5O2.ClH/c1-15(2)27-12-11-26(13-16(27)3)22(28)19-9-10-25(14-19)20-7-5-18(6-8-20)21-23-17(4)24-29-21;/h5-8,15-16,19H,9-14H2,1-4H3;1H/t16-,19-;/m0./s1.
What are the key properties of [(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride?
[(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride has a molecular weight of 433.98 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 69136130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).