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

C26H34N4O3 — CID 110141377

IUPAC6-[(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
SMILESCN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C26H34N4O3/c1-26-16-20-18(14-17-10-6-5-7-11-17)27(2)21(26)12-8-9-13-22(26)30(20)24(32)19-15-23(31)29(4)25(33)28(19)3/h5-7,10-11,15,18,20-22H,8-9,12-14,16H2,1-4H3/t18-,20-,21+,22-,26+/m0/s1
InChIKeySXAGVLABGAJNRF-YAZAZGCCSA-N
MW450.58 g/mol
LogP2.17
Rot. Bonds3

About 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

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 (PubChem CID 110141377) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID110141377
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name6-[(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
SMILESCN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C26H34N4O3/c1-26-16-20-18(14-17-10-6-5-7-11-17)27(2)21(26)12-8-9-13-22(26)30(20)24(32)19-15-23(31)29(4)25(33)28(19)3/h5-7,10-11,15,18,20-22H,8-9,12-14,16H2,1-4H3/t18-,20-,21+,22-,26+/m0/s1
InChIKeySXAGVLABGAJNRF-YAZAZGCCSA-N
XLogP2.17
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

(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
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-methyl-3-propan-2-ylpyrazole-5-carbonyl)-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]ethanone
CID 110141028
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
[(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
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,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
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
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
[(1S,2S,4R,9S,10R)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone
CID 110140405

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of 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?
The InChIKey is SXAGVLABGAJNRF-YAZAZGCCSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-26-16-20-18(14-17-10-6-5-7-11-17)27(2)21(26)12-8-9-13-22(26)30(20)24(32)19-15-23(31)29(4)25(33)28(19)3/h5-7,10-11,15,18,20-22H,8-9,12-14,16H2,1-4H3/t18-,20-,21+,22-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.58 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110141377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).