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

C25H47ClN6O2 — CID 123571207

IUPAC3,3-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
SMILESCCC12CC(C(C(=O)NC3CNCCC3OC3CCN(C)C3)C(N)N)N(C)CC(Cl)CC1(C)C2
InChIInChI=1S/C25H47ClN6O2/c1-5-25-11-19(32(4)13-16(26)10-24(25,2)15-25)21(22(27)28)23(33)30-18-12-29-8-6-20(18)34-17-7-9-31(3)14-17/h16-22,29H,5-15,27-28H2,1-4H3,(H,30,33)
InChIKeyUHAZBEXZLPFAFT-UHFFFAOYSA-N
MW499.14 g/mol
LogP0.92
Rot. Bonds7

About 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

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 (PubChem CID 123571207) has the molecular formula C25H47ClN6O2 and a molecular weight of 499.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID123571207
Molecular FormulaC25H47ClN6O2
Molecular Weight499.14 g/mol
Exact Mass498.34
IUPAC Name3,3-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
SMILESCCC12CC(C(C(=O)NC3CNCCC3OC3CCN(C)C3)C(N)N)N(C)CC(Cl)CC1(C)C2
InChIInChI=1S/C25H47ClN6O2/c1-5-25-11-19(32(4)13-16(26)10-24(25,2)15-25)21(22(27)28)23(33)30-18-12-29-8-6-20(18)34-17-7-9-31(3)14-17/h16-22,29H,5-15,27-28H2,1-4H3,(H,30,33)
InChIKeyUHAZBEXZLPFAFT-UHFFFAOYSA-N
XLogP0.92
TPSA108.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.14
LogP ≤ 50.92
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC12CC(C(C(=O)NC3CNCCC3OC3CCN(C)C3)C(N)N)N(C)CC(Cl)CC1(C)C2.
What is the InChIKey of 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?
The InChIKey is UHAZBEXZLPFAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47ClN6O2/c1-5-25-11-19(32(4)13-16(26)10-24(25,2)15-25)21(22(27)28)23(33)30-18-12-29-8-6-20(18)34-17-7-9-31(3)14-17/h16-22,29H,5-15,27-28H2,1-4H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 499.14 g/mol, XLogP of 0.92, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123571207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).