(1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C21H28N2O — CID 25382800

IUPAC(1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccccc1[C@@H]1C[C@H]2CN(C3CCCC3)C(=O)[C@]23CCCN13
InChIInChI=1S/C21H28N2O/c1-15-7-2-5-10-18(15)19-13-16-14-22(17-8-3-4-9-17)20(24)21(16)11-6-12-23(19)21/h2,5,7,10,16-17,19H,3-4,6,8-9,11-14H2,1H3/t16-,19-,21-/m0/s1
InChIKeyRIWXVXFRZOHDKC-LRQRDZAKSA-N
MW324.47 g/mol
LogP3.68
Rot. Bonds2

About (1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 25382800) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID25382800
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ccccc1[C@@H]1C[C@H]2CN(C3CCCC3)C(=O)[C@]23CCCN13
InChIInChI=1S/C21H28N2O/c1-15-7-2-5-10-18(15)19-13-16-14-22(17-8-3-4-9-17)20(24)21(16)11-6-12-23(19)21/h2,5,7,10,16-17,19H,3-4,6,8-9,11-14H2,1H3/t16-,19-,21-/m0/s1
InChIKeyRIWXVXFRZOHDKC-LRQRDZAKSA-N
XLogP3.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 25382800) is (1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is Cc1ccccc1[C@@H]1C[C@H]2CN(C3CCCC3)C(=O)[C@]23CCCN13.
What is the InChIKey of (1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is RIWXVXFRZOHDKC-LRQRDZAKSA-N. The full InChI is InChI=1S/C21H28N2O/c1-15-7-2-5-10-18(15)19-13-16-14-22(17-8-3-4-9-17)20(24)21(16)11-6-12-23(19)21/h2,5,7,10,16-17,19H,3-4,6,8-9,11-14H2,1H3/t16-,19-,21-/m0/s1.
What are the key properties of (1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 324.47 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-cyclopentyl-7-(2-methylphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 25382800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).