(5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene

C22H24N2O — CID 7221488

IUPAC(5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene
SMILESC=CCOc1ccc([C@H]2[C@@H]3CCCc4ccccc4C3=NN2C)cc1
InChIInChI=1S/C22H24N2O/c1-3-15-25-18-13-11-17(12-14-18)22-20-10-6-8-16-7-4-5-9-19(16)21(20)23-24(22)2/h3-5,7,9,11-14,20,22H,1,6,8,10,15H2,2H3/t20-,22+/m1/s1
InChIKeyHCTSNRAHSVKAGC-IRLDBZIGSA-N
MW332.45 g/mol
LogP4.59
Rot. Bonds4

About (5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene

(5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene (PubChem CID 7221488) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene.

Molecular Properties

Compound Name(5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene
PubChem CID7221488
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene
SMILESC=CCOc1ccc([C@H]2[C@@H]3CCCc4ccccc4C3=NN2C)cc1
InChIInChI=1S/C22H24N2O/c1-3-15-25-18-13-11-17(12-14-18)22-20-10-6-8-16-7-4-5-9-19(16)21(20)23-24(22)2/h3-5,7,9,11-14,20,22H,1,6,8,10,15H2,2H3/t20-,22+/m1/s1
InChIKeyHCTSNRAHSVKAGC-IRLDBZIGSA-N
XLogP4.59
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,3aS)-3-(4-chlorophenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 6925640
(5R,6S)-5-phenyl-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene-4-carbothioamide
CID 5467466
2-[(5R,6S)-5-(4-methylsulfanylphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraen-4-yl]ethanol
CID 7221513
acetaldehyde;ethane;8-methoxy-3-(4-methoxyphenyl)-2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazole
CID 143496751
1-[3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-2-phenylsulfanylethanone
CID 3565096
2-[3-(4-chlorophenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol
CID 23909376
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CID 11840864
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CID 15111837
[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 6974447
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CID 144583061
methyl 3-phenyl-3,3a,4,5-tetrahydrobenzo[g]indazole-2-carboximidothioate
CID 3766350
1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
CID 25318506

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene?
The IUPAC name of (5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene (CID 7221488) is (5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene.
What is the SMILES notation for (5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene?
The canonical SMILES for (5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene is C=CCOc1ccc([C@H]2[C@@H]3CCCc4ccccc4C3=NN2C)cc1.
What is the InChIKey of (5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene?
The InChIKey is HCTSNRAHSVKAGC-IRLDBZIGSA-N. The full InChI is InChI=1S/C22H24N2O/c1-3-15-25-18-13-11-17(12-14-18)22-20-10-6-8-16-7-4-5-9-19(16)21(20)23-24(22)2/h3-5,7,9,11-14,20,22H,1,6,8,10,15H2,2H3/t20-,22+/m1/s1.
What are the key properties of (5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene?
(5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene has a molecular weight of 332.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-4-methyl-5-(4-prop-2-enoxyphenyl)-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2,10,12-tetraene is sourced from PubChem (CID 7221488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).