[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

C25H35N5O — CID 163312935

IUPAC[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc(-n4cnnc4)c3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C25H35N5O/c1-18(2)9-10-24-21-12-20(23-8-3-4-11-30(23)24)14-28(15-21)25(31)19-6-5-7-22(13-19)29-16-26-27-17-29/h5-7,13,16-18,20-21,23-24H,3-4,8-12,14-15H2,1-2H3/t20-,21+,23+,24+/m1/s1
InChIKeyDCFWAHWHJAPAHU-KJBBBAAKSA-N
MW421.59 g/mol
LogP4.02
Rot. Bonds5

About [(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone

[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 163312935) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is [(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID163312935
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc(-n4cnnc4)c3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C25H35N5O/c1-18(2)9-10-24-21-12-20(23-8-3-4-11-30(23)24)14-28(15-21)25(31)19-6-5-7-22(13-19)29-16-26-27-17-29/h5-7,13,16-18,20-21,23-24H,3-4,8-12,14-15H2,1-2H3/t20-,21+,23+,24+/m1/s1
InChIKeyDCFWAHWHJAPAHU-KJBBBAAKSA-N
XLogP4.02
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone with MolForge

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Related Compounds

formic acid;6-methyl-4-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyridin-2-one
CID 166598185
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide;dihydrochloride
CID 171325641
[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-phenylmethanone
CID 163310022
[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 96579588
[(1R,2S,8S,9S)-8-benzyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-(1-methylbenzimidazol-5-yl)methanone
CID 164693789
[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138377727
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72901260
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110108008
formic acid;1-[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 166598317
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124969122
(2-ethylpyrimidin-5-yl)-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 163317594
1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698952

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone (CID 163312935) is [(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is CC(C)CC[C@H]1[C@H]2C[C@H](CN(C(=O)c3cccc(-n4cnnc4)c3)C2)[C@@H]2CCCCN21.
What is the InChIKey of [(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is DCFWAHWHJAPAHU-KJBBBAAKSA-N. The full InChI is InChI=1S/C25H35N5O/c1-18(2)9-10-24-21-12-20(23-8-3-4-11-30(23)24)14-28(15-21)25(31)19-6-5-7-22(13-19)29-16-26-27-17-29/h5-7,13,16-18,20-21,23-24H,3-4,8-12,14-15H2,1-2H3/t20-,21+,23+,24+/m1/s1.
What are the key properties of [(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone?
[(1R,2S,8S,9S)-8-(3-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 421.59 g/mol, XLogP of 4.02, 5 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-methylbutyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 163312935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).