2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile

C25H30N4O — CID 164690924

IUPAC2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cc(C#N)ccn4)C3)[C@@H]3CCCCN32)c1
InChIInChI=1S/C25H30N4O/c1-30-22-6-4-5-18(11-22)12-24-21-14-20(23-7-2-3-10-29(23)24)16-28(17-21)25-13-19(15-26)8-9-27-25/h4-6,8-9,11,13,20-21,23-24H,2-3,7,10,12,14,16-17H2,1H3/t20-,21+,23+,24+/m1/s1
InChIKeyPOEFBBZRSVKQHE-KJBBBAAKSA-N
MW402.54 g/mol
LogP3.88
Rot. Bonds4

About 2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile

2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile (PubChem CID 164690924) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile
PubChem CID164690924
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cc(C#N)ccn4)C3)[C@@H]3CCCCN32)c1
InChIInChI=1S/C25H30N4O/c1-30-22-6-4-5-18(11-22)12-24-21-14-20(23-7-2-3-10-29(23)24)16-28(17-21)25-13-19(15-26)8-9-27-25/h4-6,8-9,11,13,20-21,23-24H,2-3,7,10,12,14,16-17H2,1H3/t20-,21+,23+,24+/m1/s1
InChIKeyPOEFBBZRSVKQHE-KJBBBAAKSA-N
XLogP3.88
TPSA52.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile with MolForge

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Related Compounds

(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-pyrazin-2-yl-7,11-diazatricyclo[7.3.1.02,7]tridecane
CID 163314815
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,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
[(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
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
2-[3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]pyridine-4-carbonitrile
CID 56758099
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
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-4-carbonitrile
CID 43620425

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile?
The IUPAC name of 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) is 2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(c4cc(C#N)ccn4)C3)[C@@H]3CCCCN32)c1.
What is the InChIKey of 2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile?
The InChIKey is POEFBBZRSVKQHE-KJBBBAAKSA-N. The full InChI is InChI=1S/C25H30N4O/c1-30-22-6-4-5-18(11-22)12-24-21-14-20(23-7-2-3-10-29(23)24)16-28(17-21)25-13-19(15-26)8-9-27-25/h4-6,8-9,11,13,20-21,23-24H,2-3,7,10,12,14,16-17H2,1H3/t20-,21+,23+,24+/m1/s1.
What are the key properties of 2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile?
2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile has a molecular weight of 402.54 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 164690924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).