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

C24H43ClN6O2 — CID 123620857

IUPAC3,3-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
SMILESCCN1CC(CC#N)CC2(C)CC2(CC)CC1C(C(=O)NC1CNC(Cl)CC1OC)C(N)N
InChIInChI=1S/C24H43ClN6O2/c1-5-24-11-17(31(6-2)13-15(7-8-26)10-23(24,3)14-24)20(21(27)28)22(32)30-16-12-29-19(25)9-18(16)33-4/h15-21,29H,5-7,9-14,27-28H2,1-4H3,(H,30,32)
InChIKeyZBDACPVXBLIXSN-UHFFFAOYSA-N
MW483.10 g/mol
LogP1.72
Rot. Bonds8

About 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

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 (PubChem CID 123620857) has the molecular formula C24H43ClN6O2 and a molecular weight of 483.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID123620857
Molecular FormulaC24H43ClN6O2
Molecular Weight483.10 g/mol
Exact Mass482.31
IUPAC Name3,3-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
SMILESCCN1CC(CC#N)CC2(C)CC2(CC)CC1C(C(=O)NC1CNC(Cl)CC1OC)C(N)N
InChIInChI=1S/C24H43ClN6O2/c1-5-24-11-17(31(6-2)13-15(7-8-26)10-23(24,3)14-24)20(21(27)28)22(32)30-16-12-29-19(25)9-18(16)33-4/h15-21,29H,5-7,9-14,27-28H2,1-4H3,(H,30,32)
InChIKeyZBDACPVXBLIXSN-UHFFFAOYSA-N
XLogP1.72
TPSA129.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.10
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,3-diamino-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-propan-2-yloxypiperidin-3-yl)propanamide
CID 123147321
3,3-diamino-2-[6-(cyanomethyl)-4-azatricyclo[6.5.1.01,8]tetradecan-3-yl]-N-(4-methoxypiperidin-3-yl)propanamide
CID 123157431
3,3-diamino-N-(6-chloro-4-methoxypiperidin-3-yl)-2-[6-(cyanomethyl)-1-ethyl-4,8-dimethyl-4-azabicyclo[6.1.0]non-5-en-3-yl]propanamide
CID 123215879
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-2-[8-(cyanomethyl)-4-ethyl-1,4-dimethylazonan-2-yl]-N-(4-ethoxypiperidin-3-yl)propanamide
CID 124000147
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
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
3,3-diamino-N-[6-chloro-4-[(2S)-heptan-2-yl]-4-methoxypiperidin-3-yl]-2-[11-(cyanomethyl)-9-azaspiro[5.7]tridecan-8-yl]propanamide
CID 155150826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CC(CC#N)CC2(C)CC2(CC)CC1C(C(=O)NC1CNC(Cl)CC1OC)C(N)N.
What is the InChIKey of 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?
The InChIKey is ZBDACPVXBLIXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43ClN6O2/c1-5-24-11-17(31(6-2)13-15(7-8-26)10-23(24,3)14-24)20(21(27)28)22(32)30-16-12-29-19(25)9-18(16)33-4/h15-21,29H,5-7,9-14,27-28H2,1-4H3,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 483.10 g/mol, XLogP of 1.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123620857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).