[(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone

C21H21N5O2 — CID 92602512

IUPAC[(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone
SMILESCOc1ccccc1-c1nnc2n1[C@H]1CN(C(=O)c3ccccn3)C[C@H]1CC2
InChIInChI=1S/C21H21N5O2/c1-28-18-8-3-2-6-15(18)20-24-23-19-10-9-14-12-25(13-17(14)26(19)20)21(27)16-7-4-5-11-22-16/h2-8,11,14,17H,9-10,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyCYSDJTFZTYDSRN-PBHICJAKSA-N
MW375.43 g/mol
LogP2.61
Rot. Bonds3

About [(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone

[(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone (PubChem CID 92602512) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone
PubChem CID92602512
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name[(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone
SMILESCOc1ccccc1-c1nnc2n1[C@H]1CN(C(=O)c3ccccn3)C[C@H]1CC2
InChIInChI=1S/C21H21N5O2/c1-28-18-8-3-2-6-15(18)20-24-23-19-10-9-14-12-25(13-17(14)26(19)20)21(27)16-7-4-5-11-22-16/h2-8,11,14,17H,9-10,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyCYSDJTFZTYDSRN-PBHICJAKSA-N
XLogP2.61
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone (CID 92602512) is [(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone is COc1ccccc1-c1nnc2n1[C@H]1CN(C(=O)c3ccccn3)C[C@H]1CC2.
What is the InChIKey of [(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone?
The InChIKey is CYSDJTFZTYDSRN-PBHICJAKSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-28-18-8-3-2-6-15(18)20-24-23-19-10-9-14-12-25(13-17(14)26(19)20)21(27)16-7-4-5-11-22-16/h2-8,11,14,17H,9-10,12-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of [(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone?
[(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone has a molecular weight of 375.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 92602512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).