3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide

C33H61F2N8O2+ — CID 123385905

IUPAC3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
SMILESCCCC1(CC)CCCC(F)/C=[N+](/C)C(C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3CCCN3CC)CC2)C(N)N)C1
InChIInChI=1S/C33H60F2N8O2/c1-5-12-33(6-2)13-8-10-23(34)22-40(4)27(19-33)28(30(36)37)31(44)39-25-21-38-20-24(35)29(25)42-15-17-43(18-16-42)32(45)26-11-9-14-41(26)7-3/h22-30,38H,5-21,36-37H2,1-4H3/p+1/b40-22-
InChIKeyARLHJLQIYRGTCZ-BOABNOFISA-O
MW639.90 g/mol
LogP1.46
Rot. Bonds10

About 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide

3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide (PubChem CID 123385905) has the molecular formula C33H61F2N8O2+ and a molecular weight of 639.90 g/mol. Its IUPAC name is 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
PubChem CID123385905
Molecular FormulaC33H61F2N8O2+
Molecular Weight639.90 g/mol
Exact Mass639.49
IUPAC Name3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
SMILESCCCC1(CC)CCCC(F)/C=[N+](/C)C(C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3CCCN3CC)CC2)C(N)N)C1
InChIInChI=1S/C33H60F2N8O2/c1-5-12-33(6-2)13-8-10-23(34)22-40(4)27(19-33)28(30(36)37)31(44)39-25-21-38-20-24(35)29(25)42-15-17-43(18-16-42)32(45)26-11-9-14-41(26)7-3/h22-30,38H,5-21,36-37H2,1-4H3/p+1/b40-22-
InChIKeyARLHJLQIYRGTCZ-BOABNOFISA-O
XLogP1.46
TPSA122.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.90
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide (CID 123385905) is 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide is CCCC1(CC)CCCC(F)/C=[N+](/C)C(C(C(=O)NC2CNCC(F)C2N2CCN(C(=O)C3CCCN3CC)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
The InChIKey is ARLHJLQIYRGTCZ-BOABNOFISA-O. The full InChI is InChI=1S/C33H60F2N8O2/c1-5-12-33(6-2)13-8-10-23(34)22-40(4)27(19-33)28(30(36)37)31(44)39-25-21-38-20-24(35)29(25)42-15-17-43(18-16-42)32(45)26-11-9-14-41(26)7-3/h22-30,38H,5-21,36-37H2,1-4H3/p+1/b40-22-.
What are the key properties of 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide?
3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide has a molecular weight of 639.90 g/mol, XLogP of 1.46, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide is sourced from PubChem (CID 123385905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).