(2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane

C30H34N2O — CID 10343107

IUPAC(2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane
SMILESCOc1ccccc1CN1C[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C30H34N2O/c1-33-27-15-9-8-14-25(27)20-32-21-26(22-10-4-2-5-11-22)28(23-12-6-3-7-13-23)30-29(32)24-16-18-31(30)19-17-24/h2-15,24,26,28-30H,16-21H2,1H3/t26-,28-,29+,30+/m1/s1
InChIKeyLHUPPESNNUHZBQ-OKCNIUFZSA-N
MW438.62 g/mol
LogP5.54
Rot. Bonds5

About (2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane

(2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane (PubChem CID 10343107) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is (2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane.

Molecular Properties

Compound Name(2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane
PubChem CID10343107
Molecular FormulaC30H34N2O
Molecular Weight438.62 g/mol
Exact Mass438.27
IUPAC Name(2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane
SMILESCOc1ccccc1CN1C[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C30H34N2O/c1-33-27-15-9-8-14-25(27)20-32-21-26(22-10-4-2-5-11-22)28(23-12-6-3-7-13-23)30-29(32)24-16-18-31(30)19-17-24/h2-15,24,26,28-30H,16-21H2,1H3/t26-,28-,29+,30+/m1/s1
InChIKeyLHUPPESNNUHZBQ-OKCNIUFZSA-N
XLogP5.54
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S,3S,6S)-5-[(2-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133118658
(2R,3S,6R)-5-benzyl-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56865189
N-[(2-methoxyphenyl)methyl]-2-phenyl-1-azabicyclo[2.2.1]heptan-3-amine
CID 57312448
2-[[(2R,3R,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 56887470
3-[[(2R,3S,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine
CID 56915368
(2S,3S,6S)-3-(4-methoxyphenyl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133119506
(2R,3S,6R)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56869809
(2S,3S,6S)-5-[(5-ethylfuran-2-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133123738
(2R,3R,6R)-5-(1H-imidazol-2-ylmethyl)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56896542
4-[[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzoic acid
CID 133112340
(2R,3R,6R)-3-(2-methoxyphenyl)-5-methyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56911529
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane?
The IUPAC name of (2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane (CID 10343107) is (2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane.
What is the SMILES notation for (2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane?
The canonical SMILES for (2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane is COc1ccccc1CN1C[C@H](c2ccccc2)[C@@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of (2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane?
The InChIKey is LHUPPESNNUHZBQ-OKCNIUFZSA-N. The full InChI is InChI=1S/C30H34N2O/c1-33-27-15-9-8-14-25(27)20-32-21-26(22-10-4-2-5-11-22)28(23-12-6-3-7-13-23)30-29(32)24-16-18-31(30)19-17-24/h2-15,24,26,28-30H,16-21H2,1H3/t26-,28-,29+,30+/m1/s1.
What are the key properties of (2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane?
(2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane has a molecular weight of 438.62 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,7S)-6-[(2-methoxyphenyl)methyl]-3,4-diphenyl-1,6-diazatricyclo[6.2.2.02,7]dodecane is sourced from PubChem (CID 10343107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).