(1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane

C18H19N3O2 — CID 25157633

IUPAC(1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane
SMILESCN1C[C@@H]2CN(c3ccc(-c4ccc5c(c4)OCO5)nc3)C[C@@H]21
InChIInChI=1S/C18H19N3O2/c1-20-8-13-9-21(10-16(13)20)14-3-4-15(19-7-14)12-2-5-17-18(6-12)23-11-22-17/h2-7,13,16H,8-11H2,1H3/t13-,16+/m1/s1
InChIKeyCSISJBCXLUIXDT-CJNGLKHVSA-N
MW309.37 g/mol
LogP2.23
Rot. Bonds2

About (1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane

(1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 25157633) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane
PubChem CID25157633
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane
SMILESCN1C[C@@H]2CN(c3ccc(-c4ccc5c(c4)OCO5)nc3)C[C@@H]21
InChIInChI=1S/C18H19N3O2/c1-20-8-13-9-21(10-16(13)20)14-3-4-15(19-7-14)12-2-5-17-18(6-12)23-11-22-17/h2-7,13,16H,8-11H2,1H3/t13-,16+/m1/s1
InChIKeyCSISJBCXLUIXDT-CJNGLKHVSA-N
XLogP2.23
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate
CID 87292649
6-(1,3-benzodioxol-5-yl)pyridin-3-amine
CID 82394049
[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]methanamine
CID 83918221
2-(1,3-benzodioxol-5-yl)-5-(4-propan-2-ylpiperazin-1-yl)pyrazine
CID 58006648
2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
1-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]pyrrolidin-3-ol
CID 56770770
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186573
5-[6-[1-(2-fluoroethyl)-1H-inden-5-yl]-3-pyridinyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 146601376
(3S,4R)-1-[2-(1,3-benzodioxol-5-yl)-4-pyridinyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 155498570
4-(1,3-benzodioxol-5-yl)-5-propan-2-ylpyrimidine
CID 146252856
1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95219285

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane (CID 25157633) is (1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane is CN1C[C@@H]2CN(c3ccc(-c4ccc5c(c4)OCO5)nc3)C[C@@H]21.
What is the InChIKey of (1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is CSISJBCXLUIXDT-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-20-8-13-9-21(10-16(13)20)14-3-4-15(19-7-14)12-2-5-17-18(6-12)23-11-22-17/h2-7,13,16H,8-11H2,1H3/t13-,16+/m1/s1.
What are the key properties of (1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane?
(1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 309.37 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-[6-(1,3-benzodioxol-5-yl)-3-pyridinyl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 25157633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).