methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate

C22H25N3O2 — CID 133110638

IUPACmethyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C22H25N3O2/c1-27-22(26)17-8-5-11-23-21(17)25-14-18(15-6-3-2-4-7-15)20-19(25)16-9-12-24(20)13-10-16/h2-8,11,16,18-20H,9-10,12-14H2,1H3/t18-,19+,20+/m1/s1
InChIKeyPWSRVRUAIUZULD-AABGKKOBSA-N
MW363.46 g/mol
LogP2.93
Rot. Bonds3

About methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate

methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate (PubChem CID 133110638) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate
PubChem CID133110638
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Namemethyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C22H25N3O2/c1-27-22(26)17-8-5-11-23-21(17)25-14-18(15-6-3-2-4-7-15)20-19(25)16-9-12-24(20)13-10-16/h2-8,11,16,18-20H,9-10,12-14H2,1H3/t18-,19+,20+/m1/s1
InChIKeyPWSRVRUAIUZULD-AABGKKOBSA-N
XLogP2.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate (CID 133110638) is methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1N1C[C@H](c2ccccc2)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate?
The InChIKey is PWSRVRUAIUZULD-AABGKKOBSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-27-22(26)17-8-5-11-23-21(17)25-14-18(15-6-3-2-4-7-15)20-19(25)16-9-12-24(20)13-10-16/h2-8,11,16,18-20H,9-10,12-14H2,1H3/t18-,19+,20+/m1/s1.
What are the key properties of methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate?
methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 133110638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).