3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide

C23H43ClN6O2 — CID 134321481

IUPAC3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide
SMILESCN(C)CCCOC1CCNCC1NC(=O)C(C(N)N)C1CC23CCC2(CC(Cl)CN1)C3
InChIInChI=1S/C23H43ClN6O2/c1-30(2)8-3-9-32-18-4-7-27-13-17(18)29-21(31)19(20(25)26)16-11-23-6-5-22(23,14-23)10-15(24)12-28-16/h15-20,27-28H,3-14,25-26H2,1-2H3,(H,29,31)
InChIKeyKHHBNGLOXLICMD-UHFFFAOYSA-N
MW471.09 g/mol
LogP0.19
Rot. Bonds9

About 3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide

3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide (PubChem CID 134321481) has the molecular formula C23H43ClN6O2 and a molecular weight of 471.09 g/mol. Its IUPAC name is 3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide
PubChem CID134321481
Molecular FormulaC23H43ClN6O2
Molecular Weight471.09 g/mol
Exact Mass470.31
IUPAC Name3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide
SMILESCN(C)CCCOC1CCNCC1NC(=O)C(C(N)N)C1CC23CCC2(CC(Cl)CN1)C3
InChIInChI=1S/C23H43ClN6O2/c1-30(2)8-3-9-32-18-4-7-27-13-17(18)29-21(31)19(20(25)26)16-11-23-6-5-22(23,14-23)10-15(24)12-28-16/h15-20,27-28H,3-14,25-26H2,1-2H3,(H,29,31)
InChIKeyKHHBNGLOXLICMD-UHFFFAOYSA-N
XLogP0.19
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.09
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(3-chloro-7-ethyl-2-propyl-1-azabicyclo[5.2.1]decan-9-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide
CID 123390056
3,3-diamino-2-(6-chloro-1-ethyl-4,8-dimethyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-(1-methylpyrrolidin-3-yl)oxypiperidin-3-yl]propanamide
CID 123571207
3,3-diamino-N-(6-chloro-4-methoxypiperidin-3-yl)-2-[6-(cyanomethyl)-1,4-diethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl]propanamide
CID 123620857
8-amino-4-chloro-N-(4-ethoxypiperidin-3-yl)spiro[2,7-diazabicyclo[4.3.2]undecane-11,1'-cyclopentane]-9-carboxamide
CID 134321484
3,3-diamino-2-(6-chloro-1-ethyl-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[2-[2-(dimethylamino)ethoxy]ethoxy]piperidin-3-yl]propanamide
CID 155150624

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide (CID 134321481) is 3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide is CN(C)CCCOC1CCNCC1NC(=O)C(C(N)N)C1CC23CCC2(CC(Cl)CN1)C3.
What is the InChIKey of 3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide?
The InChIKey is KHHBNGLOXLICMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43ClN6O2/c1-30(2)8-3-9-32-18-4-7-27-13-17(18)29-21(31)19(20(25)26)16-11-23-6-5-22(23,14-23)10-15(24)12-28-16/h15-20,27-28H,3-14,25-26H2,1-2H3,(H,29,31).
What are the key properties of 3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide?
3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide has a molecular weight of 471.09 g/mol, XLogP of 0.19, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(6-chloro-4-azatricyclo[6.2.1.01,8]undecan-3-yl)-N-[4-[3-(dimethylamino)propoxy]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).