(1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C16H24N6O — CID 118783565

IUPAC(1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCCCc1ncc(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH]1
InChIInChI=1S/C16H24N6O/c1-2-3-4-16-17-7-12(19-16)9-21-6-5-14-15(10-21)23-11-13-8-18-20-22(13)14/h7-8,14-15H,2-6,9-11H2,1H3,(H,17,19)/t14-,15-/m0/s1
InChIKeyGCRLVIZFBDVMIZ-GJZGRUSLSA-N
MW316.41 g/mol
LogP1.69
Rot. Bonds5

About (1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118783565) has the molecular formula C16H24N6O and a molecular weight of 316.41 g/mol. Its IUPAC name is (1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118783565
Molecular FormulaC16H24N6O
Molecular Weight316.41 g/mol
Exact Mass316.20
IUPAC Name(1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCCCc1ncc(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH]1
InChIInChI=1S/C16H24N6O/c1-2-3-4-16-17-7-12(19-16)9-21-6-5-14-15(10-21)23-11-13-8-18-20-22(13)14/h7-8,14-15H,2-6,9-11H2,1H3,(H,17,19)/t14-,15-/m0/s1
InChIKeyGCRLVIZFBDVMIZ-GJZGRUSLSA-N
XLogP1.69
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118783565) is (1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is CCCCc1ncc(CN2CC[C@H]3[C@H](C2)OCc2cnnn23)[nH]1.
What is the InChIKey of (1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is GCRLVIZFBDVMIZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H24N6O/c1-2-3-4-16-17-7-12(19-16)9-21-6-5-14-15(10-21)23-11-13-8-18-20-22(13)14/h7-8,14-15H,2-6,9-11H2,1H3,(H,17,19)/t14-,15-/m0/s1.
What are the key properties of (1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 316.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118783565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).