[(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

C28H32N4OS — CID 110140405

IUPAC[(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
SMILESCN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cccnc1-c1cncs1
InChIInChI=1S/C28H32N4OS/c1-28-16-22-21(15-19-9-4-3-5-10-19)31(2)24(28)12-6-7-13-25(28)32(22)27(33)20-11-8-14-30-26(20)23-17-29-18-34-23/h3-5,8-11,14,17-18,21-22,24-25H,6-7,12-13,15-16H2,1-2H3/t21-,22-,24+,25-,28+/m0/s1
InChIKeyNHGMZBUCYWDALH-ZEQWEQIFSA-N
MW472.66 g/mol
LogP5.29
Rot. Bonds4

About [(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

[(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 (PubChem CID 110140405) has the molecular formula C28H32N4OS and a molecular weight of 472.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID110140405
Molecular FormulaC28H32N4OS
Molecular Weight472.66 g/mol
Exact Mass472.23
IUPAC Name[(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
SMILESCN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cccnc1-c1cncs1
InChIInChI=1S/C28H32N4OS/c1-28-16-22-21(15-19-9-4-3-5-10-19)31(2)24(28)12-6-7-13-25(28)32(22)27(33)20-11-8-14-30-26(20)23-17-29-18-34-23/h3-5,8-11,14,17-18,21-22,24-25H,6-7,12-13,15-16H2,1-2H3/t21-,22-,24+,25-,28+/m0/s1
InChIKeyNHGMZBUCYWDALH-ZEQWEQIFSA-N
XLogP5.29
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)N2C(=O)c1cccnc1-c1cncs1.
What is the InChIKey of [(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?
The InChIKey is NHGMZBUCYWDALH-ZEQWEQIFSA-N. The full InChI is InChI=1S/C28H32N4OS/c1-28-16-22-21(15-19-9-4-3-5-10-19)31(2)24(28)12-6-7-13-25(28)32(22)27(33)20-11-8-14-30-26(20)23-17-29-18-34-23/h3-5,8-11,14,17-18,21-22,24-25H,6-7,12-13,15-16H2,1-2H3/t21-,22-,24+,25-,28+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 472.66 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 110140405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).