1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide

C21H25N3O4 — CID 56903349

IUPAC1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)CC1
InChIInChI=1S/C21H25N3O4/c22-19(25)21(5-6-21)20(26)24-10-14(13-1-2-15-16(9-13)28-11-27-15)18-17(24)12-3-7-23(18)8-4-12/h1-2,9,12,14,17-18H,3-8,10-11H2,(H2,22,25)/t14-,17+,18+/m0/s1
InChIKeyGTRFPCPXAOEACG-BMGDILEWSA-N
MW383.45 g/mol
LogP1.07
Rot. Bonds3

About 1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide

1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide (PubChem CID 56903349) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide
PubChem CID56903349
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide
SMILESNC(=O)C1(C(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)CC1
InChIInChI=1S/C21H25N3O4/c22-19(25)21(5-6-21)20(26)24-10-14(13-1-2-15-16(9-13)28-11-27-15)18-17(24)12-3-7-23(18)8-4-12/h1-2,9,12,14,17-18H,3-8,10-11H2,(H2,22,25)/t14-,17+,18+/m0/s1
InChIKeyGTRFPCPXAOEACG-BMGDILEWSA-N
XLogP1.07
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide?
The IUPAC name of 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) is 1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide is NC(=O)C1(C(=O)N2C[C@@H](c3ccc4c(c3)OCO4)[C@@H]3[C@H]2C2CCN3CC2)CC1.
What is the InChIKey of 1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide?
The InChIKey is GTRFPCPXAOEACG-BMGDILEWSA-N. The full InChI is InChI=1S/C21H25N3O4/c22-19(25)21(5-6-21)20(26)24-10-14(13-1-2-15-16(9-13)28-11-27-15)18-17(24)12-3-7-23(18)8-4-12/h1-2,9,12,14,17-18H,3-8,10-11H2,(H2,22,25)/t14-,17+,18+/m0/s1.
What are the key properties of 1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide?
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide has a molecular weight of 383.45 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 56903349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).