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

C25H35N3O2 — CID 110140691

IUPAC1-[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
SMILESCN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN1CCCC1=O
InChIInChI=1S/C25H35N3O2/c1-25-16-20-19(15-18-9-4-3-5-10-18)26(2)21(25)11-6-7-12-22(25)28(20)24(30)17-27-14-8-13-23(27)29/h3-5,9-10,19-22H,6-8,11-17H2,1-2H3/t19-,20-,21+,22-,25+/m0/s1
InChIKeyKJIVDQFCKQLZJH-CZLVRFMKSA-N
MW409.57 g/mol
LogP3.08
Rot. Bonds4

About 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

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 (PubChem CID 110140691) has the molecular formula C25H35N3O2 and a molecular weight of 409.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110140691
Molecular FormulaC25H35N3O2
Molecular Weight409.57 g/mol
Exact Mass409.27
IUPAC Name1-[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
SMILESCN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN1CCCC1=O
InChIInChI=1S/C25H35N3O2/c1-25-16-20-19(15-18-9-4-3-5-10-18)26(2)21(25)11-6-7-12-22(25)28(20)24(30)17-27-14-8-13-23(27)29/h3-5,9-10,19-22H,6-8,11-17H2,1-2H3/t19-,20-,21+,22-,25+/m0/s1
InChIKeyKJIVDQFCKQLZJH-CZLVRFMKSA-N
XLogP3.08
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

1-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 110141395
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-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-2-imidazol-1-ylethanone
CID 110140665
1-[2-[(1S,2S,4R,8S,9R)-2-benzyl-3,9-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-11-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 110141476
6-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 110141377
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
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
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
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
(2-amino-4-methyl-1,3-thiazol-5-yl)-[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]methanone
CID 110141337
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)CN1CCCC1=O.
What is the InChIKey of 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?
The InChIKey is KJIVDQFCKQLZJH-CZLVRFMKSA-N. The full InChI is InChI=1S/C25H35N3O2/c1-25-16-20-19(15-18-9-4-3-5-10-18)26(2)21(25)11-6-7-12-22(25)28(20)24(30)17-27-14-8-13-23(27)29/h3-5,9-10,19-22H,6-8,11-17H2,1-2H3/t19-,20-,21+,22-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 409.57 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110140691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).