8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide

C21H38ClN5O2 — CID 134321484

IUPAC8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide
SMILESCCOC1CCNCC1NC(=O)C1C(N)NC2CC(Cl)CNC1CC21CCCC1
InChIInChI=1S/C21H38ClN5O2/c1-2-29-16-5-8-24-12-15(16)26-20(28)18-14-10-21(6-3-4-7-21)17(27-19(18)23)9-13(22)11-25-14/h13-19,24-25,27H,2-12,23H2,1H3,(H,26,28)
InChIKeyVHCBYTCOLCNHAO-UHFFFAOYSA-N
MW428.02 g/mol
LogP0.66
Rot. Bonds4

About 8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide

8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide (PubChem CID 134321484) has the molecular formula C21H38ClN5O2 and a molecular weight of 428.02 g/mol. Its IUPAC name is 8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide.

Molecular Properties

Compound Name8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide
PubChem CID134321484
Molecular FormulaC21H38ClN5O2
Molecular Weight428.02 g/mol
Exact Mass427.27
IUPAC Name8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide
SMILESCCOC1CCNCC1NC(=O)C1C(N)NC2CC(Cl)CNC1CC21CCCC1
InChIInChI=1S/C21H38ClN5O2/c1-2-29-16-5-8-24-12-15(16)26-20(28)18-14-10-21(6-3-4-7-21)17(27-19(18)23)9-13(22)11-25-14/h13-19,24-25,27H,2-12,23H2,1H3,(H,26,28)
InChIKeyVHCBYTCOLCNHAO-UHFFFAOYSA-N
XLogP0.66
TPSA100.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.02
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide?
The IUPAC name of 8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide (CID 134321484) is 8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide.
What is the SMILES notation for 8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide?
The canonical SMILES for 8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide is CCOC1CCNCC1NC(=O)C1C(N)NC2CC(Cl)CNC1CC21CCCC1.
What is the InChIKey of 8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide?
The InChIKey is VHCBYTCOLCNHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38ClN5O2/c1-2-29-16-5-8-24-12-15(16)26-20(28)18-14-10-21(6-3-4-7-21)17(27-19(18)23)9-13(22)11-25-14/h13-19,24-25,27H,2-12,23H2,1H3,(H,26,28).
What are the key properties of 8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide?
8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide has a molecular weight of 428.02 g/mol, XLogP of 0.66, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide is sourced from PubChem (CID 134321484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).