(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H27N5O3 — CID 163311364

IUPAC(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)c4cn[nH]n4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C22H27N5O3/c1-30-17-5-2-4-14(8-17)9-20-16-10-15(19-6-3-7-21(28)27(19)20)12-26(13-16)22(29)18-11-23-25-24-18/h2,4-5,8,11,15-16,19-20H,3,6-7,9-10,12-13H2,1H3,(H,23,24,25)/t15-,16+,19+,20+/m1/s1
InChIKeyNQMWOWDKNOOVMR-LPWQTFTOSA-N
MW409.49 g/mol
LogP1.90
Rot. Bonds4

About (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 163311364) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID163311364
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCOc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)c4cn[nH]n4)C3)[C@@H]3CCCC(=O)N32)c1
InChIInChI=1S/C22H27N5O3/c1-30-17-5-2-4-14(8-17)9-20-16-10-15(19-6-3-7-21(28)27(19)20)12-26(13-16)22(29)18-11-23-25-24-18/h2,4-5,8,11,15-16,19-20H,3,6-7,9-10,12-13H2,1H3,(H,23,24,25)/t15-,16+,19+,20+/m1/s1
InChIKeyNQMWOWDKNOOVMR-LPWQTFTOSA-N
XLogP1.90
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(1R,2S,8S,9S)-11-(1H-imidazole-5-carbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163316686
(1R,2S,8S,9S)-11-(1-aminocyclobutanecarbonyl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165417524
(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
(1R,2S,8S,9S)-11-(5-amino-1,3,4-thiadiazol-2-yl)-8-[(3-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164694001
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164688316
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-[3-(methylamino)pyrazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164687944
(1R,2S,8S,9S)-11-(2,6-dimethylpyrimidine-4-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163307380
[(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
(1R,2S,8S,9S)-11-(2H-benzotriazole-5-carbonyl)-8-[(3-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163305838
(1R,2S,8S,9S)-8-benzyl-11-(5-hydroxy-2-methylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163317605
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
5-[(1R,2S,8S,9S)-8-[(3-fluorophenyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-1H-pyrrole-3-carbonitrile
CID 164693018

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 163311364) is (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is COc1cccc(C[C@H]2[C@H]3C[C@H](CN(C(=O)c4cn[nH]n4)C3)[C@@H]3CCCC(=O)N32)c1.
What is the InChIKey of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is NQMWOWDKNOOVMR-LPWQTFTOSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-30-17-5-2-4-14(8-17)9-20-16-10-15(19-6-3-7-21(28)27(19)20)12-26(13-16)22(29)18-11-23-25-24-18/h2,4-5,8,11,15-16,19-20H,3,6-7,9-10,12-13H2,1H3,(H,23,24,25)/t15-,16+,19+,20+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-[(3-methoxyphenyl)methyl]-11-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 409.49 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 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-(2H-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 163311364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).