(1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

C18H26N4O — CID 42596533

IUPAC(1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ncc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)[nH]1
InChIInChI=1S/C18H26N4O/c1-12-19-10-15(20-12)16-9-13-11-21(14-5-2-3-6-14)17(23)18(13)7-4-8-22(16)18/h10,13-14,16H,2-9,11H2,1H3,(H,19,20)/t13-,16-,18-/m0/s1
InChIKeyMCBNDVGZSYGNKO-OWQGQXMQSA-N
MW314.43 g/mol
LogP2.40
Rot. Bonds2

About (1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one

(1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 42596533) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID42596533
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name(1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCc1ncc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)[nH]1
InChIInChI=1S/C18H26N4O/c1-12-19-10-15(20-12)16-9-13-11-21(14-5-2-3-6-14)17(23)18(13)7-4-8-22(16)18/h10,13-14,16H,2-9,11H2,1H3,(H,19,20)/t13-,16-,18-/m0/s1
InChIKeyMCBNDVGZSYGNKO-OWQGQXMQSA-N
XLogP2.40
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one with MolForge

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Related Compounds

(3aS*,5S*,9aS*)-5-(2-butyl-1H-imidazol-4-yl)-2-methylhexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one
CID 28957568
[(5S,9S)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone
CID 98896640
[(5R,9R)-2-[(2-methyl-1H-imidazol-5-yl)methyl]-2-azaspiro[4.4]nonan-9-yl]-pyrrolidin-1-ylmethanone
CID 124807918

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 42596533) is (1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is Cc1ncc([C@@H]2C[C@H]3CN(C4CCCC4)C(=O)[C@]34CCCN24)[nH]1.
What is the InChIKey of (1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is MCBNDVGZSYGNKO-OWQGQXMQSA-N. The full InChI is InChI=1S/C18H26N4O/c1-12-19-10-15(20-12)16-9-13-11-21(14-5-2-3-6-14)17(23)18(13)7-4-8-22(16)18/h10,13-14,16H,2-9,11H2,1H3,(H,19,20)/t13-,16-,18-/m0/s1.
What are the key properties of (1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 314.43 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-3-cyclopentyl-7-(2-methyl-1H-imidazol-5-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 42596533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).