[(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone

C23H31N5O2 — CID 46218796

IUPAC[(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone
SMILESCCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1cnc(C)c(C)n1
InChIInChI=1S/C23H31N5O2/c1-5-8-30-20-7-6-14(2)26-22(20)23(29)28-13-18-9-17(18)10-19(28)11-25-21-12-24-15(3)16(4)27-21/h6-7,12,17-19H,5,8-11,13H2,1-4H3,(H,25,27)/t17-,18+,19+/m1/s1
InChIKeyRIMGIFBTWVGMNA-QYZOEREBSA-N
MW409.53 g/mol
LogP3.55
Rot. Bonds7

About [(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone

[(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone (PubChem CID 46218796) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is [(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone
PubChem CID46218796
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name[(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone
SMILESCCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1cnc(C)c(C)n1
InChIInChI=1S/C23H31N5O2/c1-5-8-30-20-7-6-14(2)26-22(20)23(29)28-13-18-9-17(18)10-19(28)11-25-21-12-24-15(3)16(4)27-21/h6-7,12,17-19H,5,8-11,13H2,1-4H3,(H,25,27)/t17-,18+,19+/m1/s1
InChIKeyRIMGIFBTWVGMNA-QYZOEREBSA-N
XLogP3.55
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone?
The IUPAC name of [(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone (CID 46218796) is [(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone.
What is the SMILES notation for [(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone?
The canonical SMILES for [(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone is CCCOc1ccc(C)nc1C(=O)N1C[C@@H]2C[C@@H]2C[C@H]1CNc1cnc(C)c(C)n1.
What is the InChIKey of [(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone?
The InChIKey is RIMGIFBTWVGMNA-QYZOEREBSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-5-8-30-20-7-6-14(2)26-22(20)23(29)28-13-18-9-17(18)10-19(28)11-25-21-12-24-15(3)16(4)27-21/h6-7,12,17-19H,5,8-11,13H2,1-4H3,(H,25,27)/t17-,18+,19+/m1/s1.
What are the key properties of [(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone?
[(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone has a molecular weight of 409.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R)-4-[[(5,6-dimethylpyrazin-2-yl)amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]-(6-methyl-3-propoxy-2-pyridinyl)methanone is sourced from PubChem (CID 46218796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).