[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone

C29H34N4O2 — CID 110076195

IUPAC[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3[C@H]4CCC[C@H]5N(C)[C@@H](Cc6ccccc6)[C@@H]3C[C@@]45C)[nH]n2)c1
InChIInChI=1S/C29H34N4O2/c1-29-18-25-24(15-19-9-5-4-6-10-19)32(2)26(29)13-8-14-27(29)33(25)28(34)23-17-22(30-31-23)20-11-7-12-21(16-20)35-3/h4-7,9-12,16-17,24-27H,8,13-15,18H2,1-3H3,(H,30,31)/t24-,25-,26+,27-,29+/m0/s1
InChIKeyXZUDHYOSXKPHDU-DYXRGMLLSA-N
MW470.62 g/mol
LogP4.78
Rot. Bonds5

About [(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone

[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 110076195) has the molecular formula C29H34N4O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is [(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID110076195
Molecular FormulaC29H34N4O2
Molecular Weight470.62 g/mol
Exact Mass470.27
IUPAC Name[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3[C@H]4CCC[C@H]5N(C)[C@@H](Cc6ccccc6)[C@@H]3C[C@@]45C)[nH]n2)c1
InChIInChI=1S/C29H34N4O2/c1-29-18-25-24(15-19-9-5-4-6-10-19)32(2)26(29)13-8-14-27(29)33(25)28(34)23-17-22(30-31-23)20-11-7-12-21(16-20)35-3/h4-7,9-12,16-17,24-27H,8,13-15,18H2,1-3H3,(H,30,31)/t24-,25-,26+,27-,29+/m0/s1
InChIKeyXZUDHYOSXKPHDU-DYXRGMLLSA-N
XLogP4.78
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone with MolForge

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Related Compounds

[(1S,2S,4R,8S,9S)-2-benzyl-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110140762
N-[2-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-oxoethyl]acetamide
CID 110140551
N-[2-[(1S,2R,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-oxoethyl]acetamide
CID 110140550
1-[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3-(3-propan-2-yl-1,2-oxazole-5-carbonyl)-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]ethanone
CID 110140801
[(1S,2S,4R,9S,10S)-2-benzyl-10,12-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(1-methylimidazol-2-yl)methanone
CID 110140875
(4-aminopiperidin-1-yl)-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 66485063
[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-[4-(2-pyrazol-1-ylethyl)-1,4-diazepan-1-yl]methanone
CID 71790527
3-[(1S,2R,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]benzoic acid
CID 129455889
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55956800
1-[(1S,2R,4R,9S,10S)-2-benzyl-3-(5-tert-butyl-1H-pyrazole-3-carbonyl)-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]ethanone
CID 155984157
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(3-fluorophenoxy)ethanone
CID 110140318
1-[(1S,4R,9S,10R)-12-[3-(2,5-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110141150

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 110076195) is [(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1cccc(-c2cc(C(=O)N3[C@H]4CCC[C@H]5N(C)[C@@H](Cc6ccccc6)[C@@H]3C[C@@]45C)[nH]n2)c1.
What is the InChIKey of [(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is XZUDHYOSXKPHDU-DYXRGMLLSA-N. The full InChI is InChI=1S/C29H34N4O2/c1-29-18-25-24(15-19-9-5-4-6-10-19)32(2)26(29)13-8-14-27(29)33(25)28(34)23-17-22(30-31-23)20-11-7-12-21(16-20)35-3/h4-7,9-12,16-17,24-27H,8,13-15,18H2,1-3H3,(H,30,31)/t24-,25-,26+,27-,29+/m0/s1.
What are the key properties of [(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone?
[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 470.62 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 110076195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).