3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide

C38H70F2N8O2 — CID 123401222

About 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide

3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide (PubChem CID 123401222) has the molecular formula C38H70F2N8O2 and a molecular weight of 709.03 g/mol. Its IUPAC name is 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide
• PubChem CID: 123401222
• Molecular Formula: C38H70F2N8O2
• Molecular Weight: 709.03 g/mol
• Exact Mass: 708.56
• IUPAC Name: 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide
• SMILES: CCCC1(N2CCC(C(=O)N3CCN(C)C(C)C3)CC2)C(F)CN(CC)CC1NC(=O)C(C(N)N)C1CC2(CC)CC2(C)CC(F)CN1CC
• InChI: InChI=1S/C38H70F2N8O2/c1-8-14-38(48-15-12-27(13-16-48)35(50)47-18-17-44(7)26(5)21-47)30(40)23-45(10-3)24-31(38)43-34(49)32(33(41)42)29-20-37(9-2)25-36(37,6)19-28(39)22-46(29)11-4/h26-33H,8-25,41-42H2,1-7H3,(H,43,49)
• InChIKey: WACOCPFLRAKNOD-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 114.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.03
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide (CID 123401222) is 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide is CCCC1(N2CCC(C(=O)N3CCN(C)C(C)C3)CC2)C(F)CN(CC)CC1NC(=O)C(C(N)N)C1CC2(CC)CC2(C)CC(F)CN1CC.

What is the InChIKey of 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide?

The InChIKey is WACOCPFLRAKNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H70F2N8O2/c1-8-14-38(48-15-12-27(13-16-48)35(50)47-18-17-44(7)26(5)21-47)30(40)23-45(10-3)24-31(38)43-34(49)32(33(41)42)29-20-37(9-2)25-36(37,6)19-28(39)22-46(29)11-4/h26-33H,8-25,41-42H2,1-7H3,(H,43,49).

What are the key properties of 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide?

3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide has a molecular weight of 709.03 g/mol, XLogP of 3.05, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(3,4-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-1-ethyl-5-fluoro-4-propylpiperidin-3-yl]propanamide is sourced from PubChem (CID 123401222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).