(1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C26H27N3O2S — CID 25385818

IUPAC(1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccccc1CN1C[C@@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N3CCC[C@@]23C1=O
InChIInChI=1S/C26H27N3O2S/c1-31-23-11-6-5-10-19(23)15-28-16-20-14-22(29-13-7-12-26(20,29)25(28)30)24-27-21(17-32-24)18-8-3-2-4-9-18/h2-6,8-11,17,20,22H,7,12-16H2,1H3/t20-,22-,26-/m0/s1
InChIKeyCGCBBPVTULMYRE-YBXDKENTSA-N
MW445.59 g/mol
LogP4.76
Rot. Bonds5

About (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25385818) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25385818
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name(1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccccc1CN1C[C@@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N3CCC[C@@]23C1=O
InChIInChI=1S/C26H27N3O2S/c1-31-23-11-6-5-10-19(23)15-28-16-20-14-22(29-13-7-12-26(20,29)25(28)30)24-27-21(17-32-24)18-8-3-2-4-9-18/h2-6,8-11,17,20,22H,7,12-16H2,1H3/t20-,22-,26-/m0/s1
InChIKeyCGCBBPVTULMYRE-YBXDKENTSA-N
XLogP4.76
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5S,7S)-7-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42194698
(1S,5S,7S)-7-(4-fluoro-3-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 28768179
(1S,5S,7S)-7-(2,5-dimethoxyphenyl)-3-[(2-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 29258970
(1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(5-methyl-1-propylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25312026
(1S,5S,7S)-7-(3-fluorophenyl)-3-[(2-methylphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25310407
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(5-methyl-1H-pyrazol-3-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42592301
(1S,5S,7S)-7-(2-chloro-4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 42216185
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(3-methylsulfanylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 25364257
(1S,5S,7S)-3-(2-methoxyphenyl)-7-(1-pyridin-2-ylpyrrol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 56856015
3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexan-2-one
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CID 2114533
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CID 2303545

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25385818) is (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1ccccc1CN1C[C@@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N3CCC[C@@]23C1=O.
What is the InChIKey of (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is CGCBBPVTULMYRE-YBXDKENTSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-31-23-11-6-5-10-19(23)15-28-16-20-14-22(29-13-7-12-26(20,29)25(28)30)24-27-21(17-32-24)18-8-3-2-4-9-18/h2-6,8-11,17,20,22H,7,12-16H2,1H3/t20-,22-,26-/m0/s1.
What are the key properties of (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 445.59 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-[(2-methoxyphenyl)methyl]-7-(4-phenyl-1,3-thiazol-2-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25385818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).