(1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C21H33N3O — CID 133115319

IUPAC(1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1c(C)cnc(CN2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c1C
InChIInChI=1S/C21H33N3O/c1-15-9-22-20(16(2)21(15)25-3)14-23-10-18-7-8-19(13-23)24(12-18)11-17-5-4-6-17/h9,17-19H,4-8,10-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyGGWQCWURNNBCPR-MOPGFXCFSA-N
MW343.51 g/mol
LogP3.40
Rot. Bonds5

About (1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133115319) has the molecular formula C21H33N3O and a molecular weight of 343.51 g/mol. Its IUPAC name is (1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133115319
Molecular FormulaC21H33N3O
Molecular Weight343.51 g/mol
Exact Mass343.26
IUPAC Name(1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCOc1c(C)cnc(CN2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c1C
InChIInChI=1S/C21H33N3O/c1-15-9-22-20(16(2)21(15)25-3)14-23-10-18-7-8-19(13-23)24(12-18)11-17-5-4-6-17/h9,17-19H,4-8,10-14H2,1-3H3/t18-,19+/m1/s1
InChIKeyGGWQCWURNNBCPR-MOPGFXCFSA-N
XLogP3.40
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 133115319) is (1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is COc1c(C)cnc(CN2C[C@H]3CC[C@@H](C2)N(CC2CCC2)C3)c1C.
What is the InChIKey of (1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is GGWQCWURNNBCPR-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H33N3O/c1-15-9-22-20(16(2)21(15)25-3)14-23-10-18-7-8-19(13-23)24(12-18)11-17-5-4-6-17/h9,17-19H,4-8,10-14H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 343.51 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclobutylmethyl)-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133115319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).