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

C23H39ClN6O2 — CID 123215879

IUPAC3,3-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
SMILESCCC12CC(C(C(=O)NC3CNC(Cl)CC3OC)C(N)N)N(C)C=C(CC#N)CC1(C)C2
InChIInChI=1S/C23H39ClN6O2/c1-5-23-10-16(30(3)12-14(6-7-25)9-22(23,2)13-23)19(20(26)27)21(31)29-15-11-28-18(24)8-17(15)32-4/h12,15-20,28H,5-6,8-11,13,26-27H2,1-4H3,(H,29,31)
InChIKeyPZQHGOZXQUPCIU-UHFFFAOYSA-N
MW467.06 g/mol
LogP1.60
Rot. Bonds7

About 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

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 (PubChem CID 123215879) has the molecular formula C23H39ClN6O2 and a molecular weight of 467.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID123215879
Molecular FormulaC23H39ClN6O2
Molecular Weight467.06 g/mol
Exact Mass466.28
IUPAC Name3,3-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
SMILESCCC12CC(C(C(=O)NC3CNC(Cl)CC3OC)C(N)N)N(C)C=C(CC#N)CC1(C)C2
InChIInChI=1S/C23H39ClN6O2/c1-5-23-10-16(30(3)12-14(6-7-25)9-22(23,2)13-23)19(20(26)27)21(31)29-15-11-28-18(24)8-17(15)32-4/h12,15-20,28H,5-6,8-11,13,26-27H2,1-4H3,(H,29,31)
InChIKeyPZQHGOZXQUPCIU-UHFFFAOYSA-N
XLogP1.60
TPSA129.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.06
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC12CC(C(C(=O)NC3CNC(Cl)CC3OC)C(N)N)N(C)C=C(CC#N)CC1(C)C2.
What is the InChIKey of 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?
The InChIKey is PZQHGOZXQUPCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39ClN6O2/c1-5-23-10-16(30(3)12-14(6-7-25)9-22(23,2)13-23)19(20(26)27)21(31)29-15-11-28-18(24)8-17(15)32-4/h12,15-20,28H,5-6,8-11,13,26-27H2,1-4H3,(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 467.06 g/mol, XLogP of 1.60, 7 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-ethyl-4,8-dimethyl-4-azabicyclo[6.1.0]non-5-en-3-yl]propanamide is sourced from PubChem (CID 123215879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).