3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

C28H50FN8O2+ — CID 123486983

IUPAC3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCCC1C(=O)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC34CCCC(F)C[N+]23CC4)CC1
InChIInChI=1S/C28H49FN8O2/c1-34-10-3-5-22(34)27(39)36-13-11-35(12-14-36)21-6-9-32-17-20(21)33-26(38)24(25(30)31)23-16-28-7-2-4-19(29)18-37(23,28)15-8-28/h19-25,32H,2-18,30-31H2,1H3/p+1
InChIKeyJQWUQKGQMOLEBW-UHFFFAOYSA-O
MW549.76 g/mol
LogP-0.82
Rot. Bonds6

About 3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123486983) has the molecular formula C28H50FN8O2+ and a molecular weight of 549.76 g/mol. Its IUPAC name is 3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID123486983
Molecular FormulaC28H50FN8O2+
Molecular Weight549.76 g/mol
Exact Mass549.40
IUPAC Name3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCCC1C(=O)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC34CCCC(F)C[N+]23CC4)CC1
InChIInChI=1S/C28H49FN8O2/c1-34-10-3-5-22(34)27(39)36-13-11-35(12-14-36)21-6-9-32-17-20(21)33-26(38)24(25(30)31)23-16-28-7-2-4-19(29)18-37(23,28)15-8-28/h19-25,32H,2-18,30-31H2,1H3/p+1
InChIKeyJQWUQKGQMOLEBW-UHFFFAOYSA-O
XLogP-0.82
TPSA119.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 5-0.82
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_2', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(7-butyl-3-fluoro-1-azabicyclo[5.2.0]nonan-9-yl)-N-[5-fluoro-4-[4-[(4-methyl-2-oxopiperazin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 123393560
3,3-diamino-2-(6-ethyl-3-fluoro-1-azabicyclo[4.2.0]octan-8-yl)-N-[5-fluoro-4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperazin-1-yl]piperidin-3-yl]propanamide
CID 163622110

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 123486983) is 3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is CN1CCCC1C(=O)N1CCN(C2CCNCC2NC(=O)C(C(N)N)C2CC34CCCC(F)C[N+]23CC4)CC1.
What is the InChIKey of 3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is JQWUQKGQMOLEBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H49FN8O2/c1-34-10-3-5-22(34)27(39)36-13-11-35(12-14-36)21-6-9-32-17-20(21)33-26(38)24(25(30)31)23-16-28-7-2-4-19(29)18-37(23,28)15-8-28/h19-25,32H,2-18,30-31H2,1H3/p+1.
What are the key properties of 3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 549.76 g/mol, XLogP of -0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(3-fluoro-1-azoniatricyclo[5.2.2.01,7]undecan-9-yl)-N-[4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123486983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).