(1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C22H25N5O — CID 90153325

IUPAC(1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H](C2)[C@@H]1c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C22H25N5O/c1-22-9-10-27(2)19(12-14-7-8-17(28-3)13-18(14)22)20(22)15-5-4-6-16(11-15)21-23-25-26-24-21/h4-8,11,13,19-20H,9-10,12H2,1-3H3,(H,23,24,25,26)/t19-,20+,22-/m1/s1
InChIKeyCCNUEQBJOWDHRS-RZUBCFFCSA-N
MW375.48 g/mol
LogP3.18
Rot. Bonds3

About (1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 90153325) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is (1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID90153325
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name(1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H](C2)[C@@H]1c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C22H25N5O/c1-22-9-10-27(2)19(12-14-7-8-17(28-3)13-18(14)22)20(22)15-5-4-6-16(11-15)21-23-25-26-24-21/h4-8,11,13,19-20H,9-10,12H2,1-3H3,(H,23,24,25,26)/t19-,20+,22-/m1/s1
InChIKeyCCNUEQBJOWDHRS-RZUBCFFCSA-N
XLogP3.18
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 90153325) is (1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is COc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H](C2)[C@@H]1c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of (1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is CCNUEQBJOWDHRS-RZUBCFFCSA-N. The full InChI is InChI=1S/C22H25N5O/c1-22-9-10-27(2)19(12-14-7-8-17(28-3)13-18(14)22)20(22)15-5-4-6-16(11-15)21-23-25-26-24-21/h4-8,11,13,19-20H,9-10,12H2,1-3H3,(H,23,24,25,26)/t19-,20+,22-/m1/s1.
What are the key properties of (1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 375.48 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 90153325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).