(1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

C22H21N3 — CID 101470476

IUPAC(1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC1(C)[C@H]2Cc3nc(-c4cccc(-c5ccccn5)n4)ccc3[C@@H]1C2
InChIInChI=1S/C22H21N3/c1-22(2)14-12-16(22)15-9-10-20(25-21(15)13-14)19-8-5-7-18(24-19)17-6-3-4-11-23-17/h3-11,14,16H,12-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyKXEZYXFSRPSEQT-ZBFHGGJFSA-N
MW327.43 g/mol
LogP4.89
Rot. Bonds2

About (1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

(1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 101470476) has the molecular formula C22H21N3 and a molecular weight of 327.43 g/mol. Its IUPAC name is (1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
PubChem CID101470476
Molecular FormulaC22H21N3
Molecular Weight327.43 g/mol
Exact Mass327.17
IUPAC Name(1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC1(C)[C@H]2Cc3nc(-c4cccc(-c5ccccn5)n4)ccc3[C@@H]1C2
InChIInChI=1S/C22H21N3/c1-22(2)14-12-16(22)15-9-10-20(25-21(15)13-14)19-8-5-7-18(24-19)17-6-3-4-11-23-17/h3-11,14,16H,12-13H2,1-2H3/t14-,16+/m1/s1
InChIKeyKXEZYXFSRPSEQT-ZBFHGGJFSA-N
XLogP4.89
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 101470476) is (1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is CC1(C)[C@H]2Cc3nc(-c4cccc(-c5ccccn5)n4)ccc3[C@@H]1C2.
What is the InChIKey of (1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is KXEZYXFSRPSEQT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H21N3/c1-22(2)14-12-16(22)15-9-10-20(25-21(15)13-14)19-8-5-7-18(24-19)17-6-3-4-11-23-17/h3-11,14,16H,12-13H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of (1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
(1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 327.43 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-10,10-dimethyl-5-(6-pyridin-2-yl-2-pyridinyl)-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 101470476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).