[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride

C23H30ClN3OS — CID 171687422

IUPAC[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
SMILESCc1ncsc1C(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2.Cl
InChIInChI=1S/C23H29N3OS.ClH/c1-15-21(28-14-24-15)22(27)26-18(12-16-8-4-3-5-9-16)17-13-23(2)19(25-17)10-6-7-11-20(23)26;/h3-5,8-9,14,17-20,25H,6-7,10-13H2,1-2H3;1H/t17-,18-,19-,20+,23-;/m0./s1
InChIKeyGCNHSEOFHRLBSM-SCXFFXLLSA-N
MW432.03 g/mol
LogP4.62
Rot. Bonds3

About [(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride

[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride (PubChem CID 171687422) has the molecular formula C23H30ClN3OS and a molecular weight of 432.03 g/mol. Its IUPAC name is [(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
PubChem CID171687422
Molecular FormulaC23H30ClN3OS
Molecular Weight432.03 g/mol
Exact Mass431.18
IUPAC Name[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
SMILESCc1ncsc1C(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2.Cl
InChIInChI=1S/C23H29N3OS.ClH/c1-15-21(28-14-24-15)22(27)26-18(12-16-8-4-3-5-9-16)17-13-23(2)19(25-17)10-6-7-11-20(23)26;/h3-5,8-9,14,17-20,25H,6-7,10-13H2,1-2H3;1H/t17-,18-,19-,20+,23-;/m0./s1
InChIKeyGCNHSEOFHRLBSM-SCXFFXLLSA-N
XLogP4.62
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.03
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride with MolForge

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Related Compounds

[(1S,2R,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyrimidin-2-ylmethanone
CID 110141755
[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone
CID 110140407
tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
CID 110090506
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridazin-3-ylmethanone
CID 110140170
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone
CID 110140119
1-[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-2-pyrazol-1-ylethanone
CID 110141424
(1S,2S,4R,9S,10S)-2-benzyl-3,10-dimethyl-3,12-diazatricyclo[7.2.1.04,10]dodecane
CID 110138700
[(1S,2S,4R,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-[6-[(2-fluorophenyl)methyl]-2-pyridinyl]methanone
CID 110076181
[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-pyrazin-2-ylmethanone
CID 110140132
[(1S,2R,4R,9S,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-12-yl]-isoquinolin-1-ylmethanone
CID 129454021
tert-butyl (1S,2R,4R,10R)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-12-carboxylate
CID 110134553
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride?
The IUPAC name of [(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride (CID 171687422) is [(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride.
What is the SMILES notation for [(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride?
The canonical SMILES for [(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride is Cc1ncsc1C(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2.Cl.
What is the InChIKey of [(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride?
The InChIKey is GCNHSEOFHRLBSM-SCXFFXLLSA-N. The full InChI is InChI=1S/C23H29N3OS.ClH/c1-15-21(28-14-24-15)22(27)26-18(12-16-8-4-3-5-9-16)17-13-23(2)19(25-17)10-6-7-11-20(23)26;/h3-5,8-9,14,17-20,25H,6-7,10-13H2,1-2H3;1H/t17-,18-,19-,20+,23-;/m0./s1.
What are the key properties of [(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride?
[(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride has a molecular weight of 432.03 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecan-3-yl]-(4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride is sourced from PubChem (CID 171687422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).