(1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

C25H28N2O2 — CID 102034454

IUPAC(1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESCc1cccc(CC(=O)N2[C@@H]3C[C@H]4CC[C@]3(C(=O)N2c2ccccc2)C4(C)C)c1
InChIInChI=1S/C25H28N2O2/c1-17-8-7-9-18(14-17)15-22(28)27-21-16-19-12-13-25(21,24(19,2)3)23(29)26(27)20-10-5-4-6-11-20/h4-11,14,19,21H,12-13,15-16H2,1-3H3/t19-,21-,25+/m1/s1
InChIKeyPBPMESMAPFGGAZ-ZJCBTPCYSA-N
MW388.51 g/mol
LogP4.52
Rot. Bonds3

About (1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one

(1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (PubChem CID 102034454) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.

Molecular Properties

Compound Name(1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
PubChem CID102034454
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name(1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one
SMILESCc1cccc(CC(=O)N2[C@@H]3C[C@H]4CC[C@]3(C(=O)N2c2ccccc2)C4(C)C)c1
InChIInChI=1S/C25H28N2O2/c1-17-8-7-9-18(14-17)15-22(28)27-21-16-19-12-13-25(21,24(19,2)3)23(29)26(27)20-10-5-4-6-11-20/h4-11,14,19,21H,12-13,15-16H2,1-3H3/t19-,21-,25+/m1/s1
InChIKeyPBPMESMAPFGGAZ-ZJCBTPCYSA-N
XLogP4.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The IUPAC name of (1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one (CID 102034454) is (1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one.
What is the SMILES notation for (1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The canonical SMILES for (1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is Cc1cccc(CC(=O)N2[C@@H]3C[C@H]4CC[C@]3(C(=O)N2c2ccccc2)C4(C)C)c1.
What is the InChIKey of (1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
The InChIKey is PBPMESMAPFGGAZ-ZJCBTPCYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-17-8-7-9-18(14-17)15-22(28)27-21-16-19-12-13-25(21,24(19,2)3)23(29)26(27)20-10-5-4-6-11-20/h4-11,14,19,21H,12-13,15-16H2,1-3H3/t19-,21-,25+/m1/s1.
What are the key properties of (1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one?
(1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one has a molecular weight of 388.51 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-10,10-dimethyl-4-[2-(3-methylphenyl)acetyl]-3-phenyl-3,4-diazatricyclo[5.2.1.01,5]decan-2-one is sourced from PubChem (CID 102034454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).