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

C22H25N5O2 — CID 90153324

IUPAC(1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol
SMILESCOc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H](C2)C1(O)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C22H25N5O2/c1-21-9-10-27(2)19(12-14-7-8-17(29-3)13-18(14)21)22(21,28)16-6-4-5-15(11-16)20-23-25-26-24-20/h4-8,11,13,19,28H,9-10,12H2,1-3H3,(H,23,24,25,26)/t19-,21-,22?/m1/s1
InChIKeyGPDMAYSEOSMTBD-ZJBPFHOOSA-N
MW391.48 g/mol
LogP2.28
Rot. Bonds3

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

(1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol (PubChem CID 90153324) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol.

Molecular Properties

Compound Name(1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol
PubChem CID90153324
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol
SMILESCOc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H](C2)C1(O)c1cccc(-c2nn[nH]n2)c1
InChIInChI=1S/C22H25N5O2/c1-21-9-10-27(2)19(12-14-7-8-17(29-3)13-18(14)21)22(21,28)16-6-4-5-15(11-16)20-23-25-26-24-20/h4-8,11,13,19,28H,9-10,12H2,1-3H3,(H,23,24,25,26)/t19-,21-,22?/m1/s1
InChIKeyGPDMAYSEOSMTBD-ZJBPFHOOSA-N
XLogP2.28
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol?
The IUPAC name of (1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol (CID 90153324) is (1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol.
What is the SMILES notation for (1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol?
The canonical SMILES for (1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol is COc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H](C2)C1(O)c1cccc(-c2nn[nH]n2)c1.
What is the InChIKey of (1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol?
The InChIKey is GPDMAYSEOSMTBD-ZJBPFHOOSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-21-9-10-27(2)19(12-14-7-8-17(29-3)13-18(14)21)22(21,28)16-6-4-5-15(11-16)20-23-25-26-24-20/h4-8,11,13,19,28H,9-10,12H2,1-3H3,(H,23,24,25,26)/t19-,21-,22?/m1/s1.
What are the key properties of (1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol?
(1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol has a molecular weight of 391.48 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-4-methoxy-1,10-dimethyl-13-[3-(2H-tetrazol-5-yl)phenyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-ol is sourced from PubChem (CID 90153324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).