[(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone

C23H26N6O2 — CID 67117133

IUPAC[(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1
InChIInChI=1S/C23H26N6O2/c1-15-10-16(2)26-22(11-15)28-13-17-6-9-27(14-21(17)28)23(30)19-5-4-18(31-3)12-20(19)29-24-7-8-25-29/h4-5,7-8,10-12,17,21H,6,9,13-14H2,1-3H3/t17-,21-/m0/s1
InChIKeyCHAHXUDUKPFECQ-UWJYYQICSA-N
MW418.50 g/mol
LogP2.64
Rot. Bonds4

About [(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone

[(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone (PubChem CID 67117133) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is [(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
PubChem CID67117133
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name[(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone
SMILESCOc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1
InChIInChI=1S/C23H26N6O2/c1-15-10-16(2)26-22(11-15)28-13-17-6-9-27(14-21(17)28)23(30)19-5-4-18(31-3)12-20(19)29-24-7-8-25-29/h4-5,7-8,10-12,17,21H,6,9,13-14H2,1-3H3/t17-,21-/m0/s1
InChIKeyCHAHXUDUKPFECQ-UWJYYQICSA-N
XLogP2.64
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone (CID 67117133) is [(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone is COc1ccc(C(=O)N2CC[C@H]3CN(c4cc(C)cc(C)n4)[C@H]3C2)c(-n2nccn2)c1.
What is the InChIKey of [(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is CHAHXUDUKPFECQ-UWJYYQICSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-15-10-16(2)26-22(11-15)28-13-17-6-9-27(14-21(17)28)23(30)19-5-4-18(31-3)12-20(19)29-24-7-8-25-29/h4-5,7-8,10-12,17,21H,6,9,13-14H2,1-3H3/t17-,21-/m0/s1.
What are the key properties of [(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone?
[(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 418.50 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-8-(4,6-dimethyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[4-methoxy-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 67117133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).