[(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

C27H30N4OS — CID 110140407

IUPAC[(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
SMILESC[C@]12C[C@@H]3N[C@H]1CCCC[C@H]2N(C(=O)c1cccnc1-c1cncs1)[C@H]3Cc1ccccc1
InChIInChI=1S/C27H30N4OS/c1-27-15-20-21(14-18-8-3-2-4-9-18)31(24(27)12-6-5-11-23(27)30-20)26(32)19-10-7-13-29-25(19)22-16-28-17-33-22/h2-4,7-10,13,16-17,20-21,23-24,30H,5-6,11-12,14-15H2,1H3/t20-,21-,23-,24+,27-/m0/s1
InChIKeyZDAJBJUOLCTGPA-LKCOVVFOSA-N
MW458.63 g/mol
LogP4.95
Rot. Bonds4

About [(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

[(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 (PubChem CID 110140407) has the molecular formula C27H30N4OS and a molecular weight of 458.63 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]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(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
PubChem CID110140407
Molecular FormulaC27H30N4OS
Molecular Weight458.63 g/mol
Exact Mass458.21
IUPAC Name[(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
SMILESC[C@]12C[C@@H]3N[C@H]1CCCC[C@H]2N(C(=O)c1cccnc1-c1cncs1)[C@H]3Cc1ccccc1
InChIInChI=1S/C27H30N4OS/c1-27-15-20-21(14-18-8-3-2-4-9-18)31(24(27)12-6-5-11-23(27)30-20)26(32)19-10-7-13-29-25(19)22-16-28-17-33-22/h2-4,7-10,13,16-17,20-21,23-24,30H,5-6,11-12,14-15H2,1H3/t20-,21-,23-,24+,27-/m0/s1
InChIKeyZDAJBJUOLCTGPA-LKCOVVFOSA-N
XLogP4.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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,8S,9S)-2-benzyl-9-methyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]-pyridin-3-ylmethanone
CID 110140119
[(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
[(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
tert-butyl (1S,2R,4R,9S,10S)-2-benzyl-10-methyl-3,12-diazatricyclo[7.2.1.04,10]dodecane-3-carboxylate
CID 110090506
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
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
[(2R)-2-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone
CID 124977036

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]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone?
The IUPAC name of [(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) is [(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.
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]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone?
The canonical SMILES for [(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 is C[C@]12C[C@@H]3N[C@H]1CCCC[C@H]2N(C(=O)c1cccnc1-c1cncs1)[C@H]3Cc1ccccc1.
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]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone?
The InChIKey is ZDAJBJUOLCTGPA-LKCOVVFOSA-N. The full InChI is InChI=1S/C27H30N4OS/c1-27-15-20-21(14-18-8-3-2-4-9-18)31(24(27)12-6-5-11-23(27)30-20)26(32)19-10-7-13-29-25(19)22-16-28-17-33-22/h2-4,7-10,13,16-17,20-21,23-24,30H,5-6,11-12,14-15H2,1H3/t20-,21-,23-,24+,27-/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]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone?
[(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 has a molecular weight of 458.63 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-[2-(1,3-thiazol-5-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 110140407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).