[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C22H27N3O3 — CID 72934422

IUPAC[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESO=C(C1[C@H]2CNC[C@@H]12)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H27N3O3/c26-22(19-14-8-23-9-15(14)19)25-10-16(13-1-2-17-18(7-13)28-11-27-17)21-20(25)12-3-5-24(21)6-4-12/h1-2,7,12,14-16,19-21,23H,3-6,8-11H2/t14-,15+,16-,19?,20+,21+/m0/s1
InChIKeyFHXIIAAXNMBPTF-QZLGMOLOSA-N
MW381.48 g/mol
LogP1.27
Rot. Bonds2

About [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 72934422) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID72934422
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESO=C(C1[C@H]2CNC[C@@H]12)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C22H27N3O3/c26-22(19-14-8-23-9-15(14)19)25-10-16(13-1-2-17-18(7-13)28-11-27-17)21-20(25)12-3-5-24(21)6-4-12/h1-2,7,12,14-16,19-21,23H,3-6,8-11H2/t14-,15+,16-,19?,20+,21+/m0/s1
InChIKeyFHXIIAAXNMBPTF-QZLGMOLOSA-N
XLogP1.27
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone with MolForge

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Related Compounds

1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one
CID 72844680
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-fluorophenyl)methanone
CID 133115763
1-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133133069
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133121777
1-[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide
CID 56884840
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide
CID 56903349
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1H-pyrrol-2-yl)methanone
CID 133127790
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136754
N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide
CID 133123249
[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone
CID 72846330
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone
CID 133123326
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 72936215

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 72934422) is [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is O=C(C1[C@H]2CNC[C@@H]12)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is FHXIIAAXNMBPTF-QZLGMOLOSA-N. The full InChI is InChI=1S/C22H27N3O3/c26-22(19-14-8-23-9-15(14)19)25-10-16(13-1-2-17-18(7-13)28-11-27-17)21-20(25)12-3-5-24(21)6-4-12/h1-2,7,12,14-16,19-21,23H,3-6,8-11H2/t14-,15+,16-,19?,20+,21+/m0/s1.
What are the key properties of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 72934422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).