(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol

C17H18N4O — CID 166710327

IUPAC(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol
SMILESCc1nnc2n1C1C=C(CO)N(Cc3ccccc3)C1C=C2
InChIInChI=1S/C17H18N4O/c1-12-18-19-17-8-7-15-16(21(12)17)9-14(11-22)20(15)10-13-5-3-2-4-6-13/h2-9,15-16,22H,10-11H2,1H3
InChIKeyJHNQRUMNXQEJMI-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.92
Rot. Bonds3

About (5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol

(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol (PubChem CID 166710327) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is (5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol.

Molecular Properties

Compound Name(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol
PubChem CID166710327
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol
SMILESCc1nnc2n1C1C=C(CO)N(Cc3ccccc3)C1C=C2
InChIInChI=1S/C17H18N4O/c1-12-18-19-17-8-7-15-16(21(12)17)9-14(11-22)20(15)10-13-5-3-2-4-6-13/h2-9,15-16,22H,10-11H2,1H3
InChIKeyJHNQRUMNXQEJMI-UHFFFAOYSA-N
XLogP1.92
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol?
The IUPAC name of (5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol (CID 166710327) is (5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol.
What is the SMILES notation for (5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol?
The canonical SMILES for (5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol is Cc1nnc2n1C1C=C(CO)N(Cc3ccccc3)C1C=C2.
What is the InChIKey of (5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol?
The InChIKey is JHNQRUMNXQEJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-12-18-19-17-8-7-15-16(21(12)17)9-14(11-22)20(15)10-13-5-3-2-4-6-13/h2-9,15-16,22H,10-11H2,1H3.
What are the key properties of (5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol?
(5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol has a molecular weight of 294.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraen-4-yl)methanol is sourced from PubChem (CID 166710327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).