1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone

C24H31N3O3 — CID 92597882

IUPAC1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@@H]3CCCCN(Cc4cccnc4)[C@@H]3C2)cc1OC
InChIInChI=1S/C24H31N3O3/c1-29-22-9-8-18(12-23(22)30-2)13-24(28)27-16-20-7-3-4-11-26(21(20)17-27)15-19-6-5-10-25-14-19/h5-6,8-10,12,14,20-21H,3-4,7,11,13,15-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyPYKTVKKFQOFWAH-LEWJYISDSA-N
MW409.53 g/mol
LogP3.15
Rot. Bonds6

About 1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone

1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone (PubChem CID 92597882) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone
PubChem CID92597882
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2C[C@@H]3CCCCN(Cc4cccnc4)[C@@H]3C2)cc1OC
InChIInChI=1S/C24H31N3O3/c1-29-22-9-8-18(12-23(22)30-2)13-24(28)27-16-20-7-3-4-11-26(21(20)17-27)15-19-6-5-10-25-14-19/h5-6,8-10,12,14,20-21H,3-4,7,11,13,15-17H2,1-2H3/t20-,21+/m0/s1
InChIKeyPYKTVKKFQOFWAH-LEWJYISDSA-N
XLogP3.15
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone with MolForge

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Related Compounds

1-[(5aS,8aS)-1-[(4-methoxyphenyl)methyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-thiophen-3-ylethanone
CID 92595905
1-[(5aS,8aS)-1-[2-(4-methoxyphenyl)ethyl]-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-phenylethanone
CID 95795639
methyl 3-[(5aS,8aS)-7-(2-phenylacetyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-1-yl]propanoate
CID 95795704
1-benzyl-4-[2-(3,4-dimethoxyphenyl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159271
[(3aS,6aS)-1-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(oxolan-3-yl)methanone
CID 131656647
4-[(2R)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-2-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
CID 136850242
2-(3,4-dimethoxyphenyl)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108548030
1-[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]-2-pyridin-3-ylethanone
CID 96582023
2-(3,4-dimethoxyphenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 4167532
2-(3,4-dimethoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121185936
3-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 2857341
3-[(2R)-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-2-yl]pyridine
CID 1353857

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone (CID 92597882) is 1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2C[C@@H]3CCCCN(Cc4cccnc4)[C@@H]3C2)cc1OC.
What is the InChIKey of 1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone?
The InChIKey is PYKTVKKFQOFWAH-LEWJYISDSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-29-22-9-8-18(12-23(22)30-2)13-24(28)27-16-20-7-3-4-11-26(21(20)17-27)15-19-6-5-10-25-14-19/h5-6,8-10,12,14,20-21H,3-4,7,11,13,15-17H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone?
1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone has a molecular weight of 409.53 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-1-(pyridin-3-ylmethyl)-2,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-7-yl]-2-(3,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 92597882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).