3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C30H54FN7O3 — CID 138645893

About 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138645893) has the molecular formula C30H54FN7O3 and a molecular weight of 579.81 g/mol. Its IUPAC name is 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• PubChem CID: 138645893
• Molecular Formula: C30H54FN7O3
• Molecular Weight: 579.81 g/mol
• Exact Mass: 579.43
• IUPAC Name: 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
• SMILES: CCC12CCC(F)CN(CC1)C(C(C(=O)NC1CNCCC1N1CCC(C(=O)N3CC(C)(OC)C3)CC1)C(N)N)C2
• InChI: InChI=1S/C30H54FN7O3/c1-4-30-9-5-21(31)17-37(14-10-30)24(15-30)25(26(32)33)27(39)35-22-16-34-11-6-23(22)36-12-7-20(8-13-36)28(40)38-18-29(2,19-38)41-3/h20-26,34H,4-19,32-33H2,1-3H3,(H,35,39)
• InChIKey: MDJGQTZDGOAVNF-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 129.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.81
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	4
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-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 138645893) is 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CCC12CCC(F)CN(CC1)C(C(C(=O)NC1CNCCC1N1CCC(C(=O)N3CC(C)(OC)C3)CC1)C(N)N)C2.

What is the InChIKey of 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is MDJGQTZDGOAVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54FN7O3/c1-4-30-9-5-21(31)17-37(14-10-30)24(15-30)25(26(32)33)27(39)35-22-16-34-11-6-23(22)36-12-7-20(8-13-36)28(40)38-18-29(2,19-38)41-3/h20-26,34H,4-19,32-33H2,1-3H3,(H,35,39).

What are the key properties of 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 579.81 g/mol, XLogP of 0.64, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.2]decan-8-yl)-N-[4-[4-(3-methoxy-3-methylazetidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138645893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).