3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide

C25H45F2N8O3+ — CID 123876839

IUPAC3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
SMILESCN1CC2(CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)C[N+]34CCCCC4)CC2)OC1=O
InChIInChI=1S/C25H44F2N8O3/c1-33-15-25(38-24(33)37)5-7-34(8-6-25)20-17(27)12-30-13-18(20)32-23(36)19(21(28)29)22-31-11-16(26)14-35(22)9-3-2-4-10-35/h16-22,30-31H,2-15,28-29H2,1H3/p+1
InChIKeyXVXOVOWPQCCSIU-UHFFFAOYSA-O
MW543.68 g/mol
LogP-1.17
Rot. Bonds5

About 3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide (PubChem CID 123876839) has the molecular formula C25H45F2N8O3+ and a molecular weight of 543.68 g/mol. Its IUPAC name is 3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
PubChem CID123876839
Molecular FormulaC25H45F2N8O3+
Molecular Weight543.68 g/mol
Exact Mass543.36
IUPAC Name3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
SMILESCN1CC2(CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)C[N+]34CCCCC4)CC2)OC1=O
InChIInChI=1S/C25H44F2N8O3/c1-33-15-25(38-24(33)37)5-7-34(8-6-25)20-17(27)12-30-13-18(20)32-23(36)19(21(28)29)22-31-11-16(26)14-35(22)9-3-2-4-10-35/h16-22,30-31H,2-15,28-29H2,1H3/p+1
InChIKeyXVXOVOWPQCCSIU-UHFFFAOYSA-O
XLogP-1.17
TPSA137.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-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-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide (CID 123876839) is 3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide is CN1CC2(CCN(C3C(F)CNCC3NC(=O)C(C(N)N)C3NCC(F)C[N+]34CCCCC4)CC2)OC1=O.
What is the InChIKey of 3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
The InChIKey is XVXOVOWPQCCSIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H44F2N8O3/c1-33-15-25(38-24(33)37)5-7-34(8-6-25)20-17(27)12-30-13-18(20)32-23(36)19(21(28)29)22-31-11-16(26)14-35(22)9-3-2-4-10-35/h16-22,30-31H,2-15,28-29H2,1H3/p+1.
What are the key properties of 3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide has a molecular weight of 543.68 g/mol, XLogP of -1.17, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(4-fluoro-2-aza-6-azoniaspiro[5.5]undecan-1-yl)-N-[5-fluoro-4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123876839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).