(1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H31N5O2 — CID 172659795

IUPAC(1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)c1noc(C2CCN(Cc3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)n1
InChIInChI=1S/C22H31N5O2/c1-14(2)20-24-21(29-25-20)16-5-7-26(8-6-16)13-17-3-4-19-18-9-15(10-23-11-18)12-27(19)22(17)28/h3-4,14-16,18,23H,5-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyIPYUCTWFHSVNCU-MAUKXSAKSA-N
MW397.52 g/mol
LogP2.44
Rot. Bonds4

About (1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 172659795) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID172659795
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name(1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(C)c1noc(C2CCN(Cc3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)n1
InChIInChI=1S/C22H31N5O2/c1-14(2)20-24-21(29-25-20)16-5-7-26(8-6-16)13-17-3-4-19-18-9-15(10-23-11-18)12-27(19)22(17)28/h3-4,14-16,18,23H,5-13H2,1-2H3/t15-,18+/m0/s1
InChIKeyIPYUCTWFHSVNCU-MAUKXSAKSA-N
XLogP2.44
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897137
(1R,9S)-5-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172896265
(1R,9S)-5-[(4-cyclohexylpiperazin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897543
(1R,9S)-5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897202
(1R,9S)-5-[(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897412
N-benzyl-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 172911962
5-[1-[[3-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 134707810
5-(4-methylphenyl)-3-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 134706760
(1R,9S)-5-[(3,3-dimethyl-1,4-dihydroisoquinolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669025
5-[1-[(2-phenylpyrimidin-5-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 131929981
5-[1-[(3-chloro-1H-indol-2-yl)methyl]piperidin-4-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 131892778
2-methoxy-6-propan-2-yl-3-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 131925092

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 172659795) is (1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)c1noc(C2CCN(Cc3ccc4n(c3=O)C[C@@H]3CNC[C@H]4C3)CC2)n1.
What is the InChIKey of (1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IPYUCTWFHSVNCU-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-14(2)20-24-21(29-25-20)16-5-7-26(8-6-16)13-17-3-4-19-18-9-15(10-23-11-18)12-27(19)22(17)28/h3-4,14-16,18,23H,5-13H2,1-2H3/t15-,18+/m0/s1.
What are the key properties of (1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 397.52 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 172659795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).