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

C17H26N4O — CID 28957568

IUPAC(1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCCCCc1ncc([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)[nH]1
InChIInChI=1S/C17H26N4O/c1-3-4-6-15-18-10-13(19-15)14-9-12-11-20(2)16(22)17(12)7-5-8-21(14)17/h10,12,14H,3-9,11H2,1-2H3,(H,18,19)/t12-,14-,17-/m0/s1
InChIKeyINDSBXAWOODIMY-JDFRZJQESA-N
MW302.42 g/mol
LogP2.12
Rot. Bonds4

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

(1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (PubChem CID 28957568) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is (1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
PubChem CID28957568
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name(1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
SMILESCCCCc1ncc([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)[nH]1
InChIInChI=1S/C17H26N4O/c1-3-4-6-15-18-10-13(19-15)14-9-12-11-20(2)16(22)17(12)7-5-8-21(14)17/h10,12,14H,3-9,11H2,1-2H3,(H,18,19)/t12-,14-,17-/m0/s1
InChIKeyINDSBXAWOODIMY-JDFRZJQESA-N
XLogP2.12
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one (CID 28957568) is (1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is CCCCc1ncc([C@@H]2C[C@H]3CN(C)C(=O)[C@]34CCCN24)[nH]1.
What is the InChIKey of (1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
The InChIKey is INDSBXAWOODIMY-JDFRZJQESA-N. The full InChI is InChI=1S/C17H26N4O/c1-3-4-6-15-18-10-13(19-15)14-9-12-11-20(2)16(22)17(12)7-5-8-21(14)17/h10,12,14H,3-9,11H2,1-2H3,(H,18,19)/t12-,14-,17-/m0/s1.
What are the key properties of (1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one?
(1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one has a molecular weight of 302.42 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7S)-7-(2-butyl-1H-imidazol-5-yl)-3-methyl-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one is sourced from PubChem (CID 28957568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).