1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone

C29H36N2O4 — CID 129458213

IUPAC1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1[C@H]2CCCC[C@H]3N(C(C)=O)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C29H36N2O4/c1-20(32)30-22(17-21-11-5-4-6-12-21)23-18-29(2)26(30)15-9-10-16-27(29)31(23)28(33)19-35-25-14-8-7-13-24(25)34-3/h4-8,11-14,22-23,26-27H,9-10,15-19H2,1-3H3/t22-,23-,26+,27-,29+/m0/s1
InChIKeySJDWCERLAKVSJT-UUHOWJAFSA-N
MW476.62 g/mol
LogP4.47
Rot. Bonds6

About 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone

1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 129458213) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone
PubChem CID129458213
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone
SMILESCOc1ccccc1OCC(=O)N1[C@H]2CCCC[C@H]3N(C(C)=O)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C
InChIInChI=1S/C29H36N2O4/c1-20(32)30-22(17-21-11-5-4-6-12-21)23-18-29(2)26(30)15-9-10-16-27(29)31(23)28(33)19-35-25-14-8-7-13-24(25)34-3/h4-8,11-14,22-23,26-27H,9-10,15-19H2,1-3H3/t22-,23-,26+,27-,29+/m0/s1
InChIKeySJDWCERLAKVSJT-UUHOWJAFSA-N
XLogP4.47
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone with MolForge

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Related Compounds

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
2-[2-[[(1S,2R,4R,9S,10S)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methyl]phenoxy]acetic acid
CID 129457117
1-[(1S,2S,4R,8S,9R)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-(dimethylamino)ethanone
CID 110140858
2-[2-[[(1S,2R,4R,8S,9S)-3-acetyl-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]methyl]phenoxy]acetic acid
CID 129457455
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110141397
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
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,2-oxazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140097
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
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
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-oxazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140107
1-[2-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-oxoethyl]pyrrolidin-2-one
CID 110140691
1-[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-12-(1,3-thiazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110140201

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone?
The IUPAC name of 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone (CID 129458213) is 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1[C@H]2CCCC[C@H]3N(C(C)=O)[C@@H](Cc4ccccc4)[C@@H]1C[C@@]23C.
What is the InChIKey of 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone?
The InChIKey is SJDWCERLAKVSJT-UUHOWJAFSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-20(32)30-22(17-21-11-5-4-6-12-21)23-18-29(2)26(30)15-9-10-16-27(29)31(23)28(33)19-35-25-14-8-7-13-24(25)34-3/h4-8,11-14,22-23,26-27H,9-10,15-19H2,1-3H3/t22-,23-,26+,27-,29+/m0/s1.
What are the key properties of 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone?
1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 476.62 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4R,9S,10R)-3-acetyl-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 129458213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).