2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

C24H30N4O3 — CID 110152727

IUPAC2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CN1C[C@H]2CCC[C@H](Cc3cnccn3)[C@H]2C1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H30N4O3/c29-24(27-19-5-6-22-23(12-19)31-10-2-9-30-22)16-28-14-18-4-1-3-17(21(18)15-28)11-20-13-25-7-8-26-20/h5-8,12-13,17-18,21H,1-4,9-11,14-16H2,(H,27,29)/t17-,18-,21-/m1/s1
InChIKeyHIPNQOGKFXBSNX-DBXWQHBBSA-N
MW422.53 g/mol
LogP3.17
Rot. Bonds5

About 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide

2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (PubChem CID 110152727) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.

Molecular Properties

Compound Name2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
PubChem CID110152727
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
SMILESO=C(CN1C[C@H]2CCC[C@H](Cc3cnccn3)[C@H]2C1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H30N4O3/c29-24(27-19-5-6-22-23(12-19)31-10-2-9-30-22)16-28-14-18-4-1-3-17(21(18)15-28)11-20-13-25-7-8-26-20/h5-8,12-13,17-18,21H,1-4,9-11,14-16H2,(H,27,29)/t17-,18-,21-/m1/s1
InChIKeyHIPNQOGKFXBSNX-DBXWQHBBSA-N
XLogP3.17
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide with MolForge

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Related Compounds

2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3-acetamido-4-methylphenyl)acetamide
CID 110152769
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 11940591
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18146864
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985432
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylacetamide chloride
CID 21228925
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98336864
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
CID 171704634
2-[3-(difluoromethyl)azetidin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 171999146
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(trifluoromethyl)azetidin-1-yl]acetamide
CID 163357043
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9403547
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904109

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The IUPAC name of 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide (CID 110152727) is 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide.
What is the SMILES notation for 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The canonical SMILES for 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is O=C(CN1C[C@H]2CCC[C@H](Cc3cnccn3)[C@H]2C1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
The InChIKey is HIPNQOGKFXBSNX-DBXWQHBBSA-N. The full InChI is InChI=1S/C24H30N4O3/c29-24(27-19-5-6-22-23(12-19)31-10-2-9-30-22)16-28-14-18-4-1-3-17(21(18)15-28)11-20-13-25-7-8-26-20/h5-8,12-13,17-18,21H,1-4,9-11,14-16H2,(H,27,29)/t17-,18-,21-/m1/s1.
What are the key properties of 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide?
2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide has a molecular weight of 422.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,7aS)-4-(pyrazin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide is sourced from PubChem (CID 110152727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).