(2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene

C17H24N3O3+ — CID 6929947

IUPAC(2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene
SMILESCOc1cc([C@@H]2NN=C3C4CC[NH+](CC4)[C@H]32)cc(OC)c1OC
InChIInChI=1S/C17H23N3O3/c1-21-12-8-11(9-13(22-2)17(12)23-3)15-16-14(18-19-15)10-4-6-20(16)7-5-10/h8-10,15-16,19H,4-7H2,1-3H3/p+1/t15-,16+/m0/s1
InChIKeyFOKPGVLPHKUPIW-JKSUJKDBSA-O
MW318.40 g/mol
LogP0.39
Rot. Bonds4

About (2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene

(2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene (PubChem CID 6929947) has the molecular formula C17H24N3O3+ and a molecular weight of 318.40 g/mol. Its IUPAC name is (2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene.

Molecular Properties

Compound Name(2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene
PubChem CID6929947
Molecular FormulaC17H24N3O3+
Molecular Weight318.40 g/mol
Exact Mass318.18
IUPAC Name(2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene
SMILESCOc1cc([C@@H]2NN=C3C4CC[NH+](CC4)[C@H]32)cc(OC)c1OC
InChIInChI=1S/C17H23N3O3/c1-21-12-8-11(9-13(22-2)17(12)23-3)15-16-14(18-19-15)10-4-6-20(16)7-5-10/h8-10,15-16,19H,4-7H2,1-3H3/p+1/t15-,16+/m0/s1
InChIKeyFOKPGVLPHKUPIW-JKSUJKDBSA-O
XLogP0.39
TPSA56.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536743
3-(4-ethoxy-3-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536092
3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
CID 45028888
3-(3-ethoxy-4-methoxy-5-nitrophenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
CID 110536097
3-ethyl-2-(3,4,5-trimethoxyphenyl)pyrrolidine
CID 5112022
(1R,2R,4S,5S)-2,4-bis(3,4,5-trimethoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 71473110
1,2,3-trimethoxy-5-[(1R,3R)-2-methoxy-3-(3,4,5-trimethoxyphenyl)cyclopentyl]benzene
CID 15004762
3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,2,4-triazol-5-one
CID 78300787
(5R,6R)-5-nitro-6-(3,4,5-trimethoxyphenyl)piperidin-2-one
CID 674181
5-benzyl-3-(3,4,5-trimethoxyphenyl)-2,3,3a,4,6,7-hexahydropyrazolo[4,3-c]pyridine
CID 110533658
(3S)-2,5-diphenyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazole
CID 7195893
(2R)-2-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 747825

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene?
The IUPAC name of (2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene (CID 6929947) is (2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene.
What is the SMILES notation for (2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene?
The canonical SMILES for (2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene is COc1cc([C@@H]2NN=C3C4CC[NH+](CC4)[C@H]32)cc(OC)c1OC.
What is the InChIKey of (2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene?
The InChIKey is FOKPGVLPHKUPIW-JKSUJKDBSA-O. The full InChI is InChI=1S/C17H23N3O3/c1-21-12-8-11(9-13(22-2)17(12)23-3)15-16-14(18-19-15)10-4-6-20(16)7-5-10/h8-10,15-16,19H,4-7H2,1-3H3/p+1/t15-,16+/m0/s1.
What are the key properties of (2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene?
(2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene has a molecular weight of 318.40 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3,4,5-trimethoxyphenyl)-4,5-diaza-1-azoniatricyclo[5.2.2.02,6]undec-5-ene is sourced from PubChem (CID 6929947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).