(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane

C23H30N4O — CID 163314815

IUPAC(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cnccn4)C3)[C@@H]3CCCCN32)c1
InChIInChI=1S/C23H30N4O/c1-28-20-6-4-5-17(11-20)12-22-19-13-18(21-7-2-3-10-27(21)22)15-26(16-19)23-14-24-8-9-25-23/h4-6,8-9,11,14,18-19,21-22H,2-3,7,10,12-13,15-16H2,1H3/t18-,19+,21+,22+/m1/s1
InChIKeyYAIJEQMHNFORHM-WAGURGNTSA-N
MW378.52 g/mol
LogP3.41
Rot. Bonds4

About (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane

(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane (PubChem CID 163314815) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
PubChem CID163314815
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cnccn4)C3)[C@@H]3CCCCN32)c1
InChIInChI=1S/C23H30N4O/c1-28-20-6-4-5-17(11-20)12-22-19-13-18(21-7-2-3-10-27(21)22)15-26(16-19)23-14-24-8-9-25-23/h4-6,8-9,11,14,18-19,21-22H,2-3,7,10,12-13,15-16H2,1H3/t18-,19+,21+,22+/m1/s1
InChIKeyYAIJEQMHNFORHM-WAGURGNTSA-N
XLogP3.41
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile
CID 164690924
4-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidin-2-amine
CID 163306963
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(6-methylpyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 163318733
2-hydroxy-1-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone
CID 165419211
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163310498
[(2R,4R)-4-hydroxypyrrolidin-2-yl]-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;dihydrochloride
CID 171321841
[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1,2-oxazol-3-yl)methanone
CID 163313560
2-(cyclopropylamino)-1-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]ethanone
CID 164692779
4-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 165426585
6-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
CID 164692094
6-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-2,4-diamine
CID 164699904
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(5-methylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164687996

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane (CID 163314815) is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane.
What is the SMILES notation for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The canonical SMILES for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cnccn4)C3)[C@@H]3CCCCN32)c1.
What is the InChIKey of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
The InChIKey is YAIJEQMHNFORHM-WAGURGNTSA-N. The full InChI is InChI=1S/C23H30N4O/c1-28-20-6-4-5-17(11-20)12-22-19-13-18(21-7-2-3-10-27(21)22)15-26(16-19)23-14-24-8-9-25-23/h4-6,8-9,11,14,18-19,21-22H,2-3,7,10,12-13,15-16H2,1H3/t18-,19+,21+,22+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane?
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane has a molecular weight of 378.52 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane is sourced from PubChem (CID 163314815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).