2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

C22H25N3O5 — CID 169416771

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCn1cccc1C(=O)N1C[C@H]2COC[C@@H]1CN(C(=O)c1cccc3c1OCCO3)C2
InChIInChI=1S/C22H25N3O5/c1-23-7-3-5-18(23)22(27)25-11-15-10-24(12-16(25)14-28-13-15)21(26)17-4-2-6-19-20(17)30-9-8-29-19/h2-7,15-16H,8-14H2,1H3/t15-,16-/m0/s1
InChIKeyIPLPQVNJSBWHIG-HOTGVXAUSA-N
MW411.46 g/mol
LogP1.41
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (PubChem CID 169416771) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
PubChem CID169416771
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCn1cccc1C(=O)N1C[C@H]2COC[C@@H]1CN(C(=O)c1cccc3c1OCCO3)C2
InChIInChI=1S/C22H25N3O5/c1-23-7-3-5-18(23)22(27)25-11-15-10-24(12-16(25)14-28-13-15)21(26)17-4-2-6-19-20(17)30-9-8-29-19/h2-7,15-16H,8-14H2,1H3/t15-,16-/m0/s1
InChIKeyIPLPQVNJSBWHIG-HOTGVXAUSA-N
XLogP1.41
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone with MolForge

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Related Compounds

[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 155492913
[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 97369190
2,3-dihydro-1,4-benzodioxin-5-yl-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]methanone
CID 52537836
(1-cyclopropylpyrrol-2-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 155909223
(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 166616740
(3-chloro-2-fluorophenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135108755
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 102938298
N-[(3R,4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-4-hydroxypyrrolidin-3-yl]methanesulfonamide
CID 110133091
2,3-dihydro-1,4-benzodioxin-5-yl-[3-[(2-ethylimidazol-1-yl)methyl]azetidin-1-yl]methanone
CID 163350017
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (CID 169416771) is 2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is Cn1cccc1C(=O)N1C[C@H]2COC[C@@H]1CN(C(=O)c1cccc3c1OCCO3)C2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The InChIKey is IPLPQVNJSBWHIG-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-23-7-3-5-18(23)22(27)25-11-15-10-24(12-16(25)14-28-13-15)21(26)17-4-2-6-19-20(17)30-9-8-29-19/h2-7,15-16H,8-14H2,1H3/t15-,16-/m0/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone has a molecular weight of 411.46 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[(1S,5S)-9-(1-methylpyrrole-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is sourced from PubChem (CID 169416771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).