(1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C20H26ClN5O3 — CID 171709797

IUPAC(1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCc1nc(C2CCN(C(=O)[C@H]3[C@@H]4CNC[C@@H](C4)c4cccc(=O)n43)CC2)no1.Cl
InChIInChI=1S/C20H25N5O3.ClH/c1-12-22-19(23-28-12)13-5-7-24(8-6-13)20(27)18-15-9-14(10-21-11-15)16-3-2-4-17(26)25(16)18;/h2-4,13-15,18,21H,5-11H2,1H3;1H/t14-,15+,18-;/m1./s1
InChIKeyIEJQZWPABVUJKQ-GDUZTWOJSA-N
MW419.91 g/mol
LogP1.62
Rot. Bonds2

About (1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

(1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 171709797) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is (1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

Compound Name(1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
PubChem CID171709797
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name(1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCc1nc(C2CCN(C(=O)[C@H]3[C@@H]4CNC[C@@H](C4)c4cccc(=O)n43)CC2)no1.Cl
InChIInChI=1S/C20H25N5O3.ClH/c1-12-22-19(23-28-12)13-5-7-24(8-6-13)20(27)18-15-9-14(10-21-11-15)16-3-2-4-17(26)25(16)18;/h2-4,13-15,18,21H,5-11H2,1H3;1H/t14-,15+,18-;/m1./s1
InChIKeyIEJQZWPABVUJKQ-GDUZTWOJSA-N
XLogP1.62
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride with MolForge

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Related Compounds

(1R,8R,9S)-8-(2-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 171329939
(1R,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171910664
(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 72854779
(1R,8R,9S)-6-oxo-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171708012
1-[(2R)-4-methyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]piperazin-1-yl]ethanone
CID 95827574
(3-fluoro-2-hydroxyphenyl)-[3-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 155954717
(2S)-2-cyclopentyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-phenylethanone
CID 99934036
(2R)-2-cyclopentyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-phenylethanone
CID 99934035
2-(1,3-benzodioxol-5-yl)-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;hydrochloride
CID 171709681
[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 96561469
3-(2-methyl-1,3-thiazol-4-yl)-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]propanamide;hydrochloride
CID 171710319
1,3-benzodioxol-4-yl-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734307

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The IUPAC name of (1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 171709797) is (1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.
What is the SMILES notation for (1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The canonical SMILES for (1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is Cc1nc(C2CCN(C(=O)[C@H]3[C@@H]4CNC[C@@H](C4)c4cccc(=O)n43)CC2)no1.Cl.
What is the InChIKey of (1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The InChIKey is IEJQZWPABVUJKQ-GDUZTWOJSA-N. The full InChI is InChI=1S/C20H25N5O3.ClH/c1-12-22-19(23-28-12)13-5-7-24(8-6-13)20(27)18-15-9-14(10-21-11-15)16-3-2-4-17(26)25(16)18;/h2-4,13-15,18,21H,5-11H2,1H3;1H/t14-,15+,18-;/m1./s1.
What are the key properties of (1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
(1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S)-8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 171709797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).