(1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C21H28N2O3 — CID 42286406

IUPAC(1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)cc1O
InChIInChI=1S/C21H28N2O3/c1-26-19-8-7-14(11-18(19)24)17-12-15-13-22(16-5-2-3-6-16)20(25)21(15)9-4-10-23(17)21/h7-8,11,15-17,24H,2-6,9-10,12-13H2,1H3/t15-,17-,21-/m0/s1
InChIKeySIDMSJMAYHLLCN-WJPUGNRLSA-N
MW356.47 g/mol
LogP3.08
Rot. Bonds3

About (1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42286406) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42286406
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCOc1ccc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)cc1O
InChIInChI=1S/C21H28N2O3/c1-26-19-8-7-14(11-18(19)24)17-12-15-13-22(16-5-2-3-6-16)20(25)21(15)9-4-10-23(17)21/h7-8,11,15-17,24H,2-6,9-10,12-13H2,1H3/t15-,17-,21-/m0/s1
InChIKeySIDMSJMAYHLLCN-WJPUGNRLSA-N
XLogP3.08
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42286406) is (1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is COc1ccc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)cc1O.
What is the InChIKey of (1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is SIDMSJMAYHLLCN-WJPUGNRLSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-26-19-8-7-14(11-18(19)24)17-12-15-13-22(16-5-2-3-6-16)20(25)21(15)9-4-10-23(17)21/h7-8,11,15-17,24H,2-6,9-10,12-13H2,1H3/t15-,17-,21-/m0/s1.
What are the key properties of (1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 356.47 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-cyclopentyl-7-(3-hydroxy-4-methoxyphenyl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42286406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).