4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide

C25H48FN6O2+ — CID 123873087

IUPAC4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide
SMILESCCC1(C)C[N+]2(C)CC(F)CCC1NC(N)C(C(=O)NC1CNCCC1N1CCOCC1)C2C
InChIInChI=1S/C25H47FN6O2/c1-5-25(3)16-32(4)15-18(26)6-7-21(25)30-23(27)22(17(32)2)24(33)29-19-14-28-9-8-20(19)31-10-12-34-13-11-31/h17-23,28,30H,5-16,27H2,1-4H3/p+1
InChIKeyNYKOXOLHVSUJOU-UHFFFAOYSA-O
MW483.70 g/mol
LogP0.42
Rot. Bonds4

About 4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide

4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide (PubChem CID 123873087) has the molecular formula C25H48FN6O2+ and a molecular weight of 483.70 g/mol. Its IUPAC name is 4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide.

Molecular Properties

Compound Name4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide
PubChem CID123873087
Molecular FormulaC25H48FN6O2+
Molecular Weight483.70 g/mol
Exact Mass483.38
IUPAC Name4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide
SMILESCCC1(C)C[N+]2(C)CC(F)CCC1NC(N)C(C(=O)NC1CNCCC1N1CCOCC1)C2C
InChIInChI=1S/C25H47FN6O2/c1-5-25(3)16-32(4)15-18(26)6-7-21(25)30-23(27)22(17(32)2)24(33)29-19-14-28-9-8-20(19)31-10-12-34-13-11-31/h17-23,28,30H,5-16,27H2,1-4H3/p+1
InChIKeyNYKOXOLHVSUJOU-UHFFFAOYSA-O
XLogP0.42
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide
CID 149144591
8-amino-4-(cyanomethyl)-11,11-diethyl-N-(4-piperazin-1-ylpiperidin-3-yl)-2,7-diazabicyclo[4.3.2]undec-2-ene-9-carboxamide
CID 155150761
2-amino-6-fluoro-N-[4-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140644141
2-amino-6-fluoro-N-(4-piperidin-1-ylpiperidin-3-yl)-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643738
4-amino-9-fluoro-2-methyl-6-(1-methylcyclohexyl)-N-[4-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]piperidin-3-yl]-1,5-diazecane-3-carboxamide
CID 155151071
8-amino-4-cyclopentyl-3-fluoro-N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]-1,5-diazabicyclo[4.2.0]octane-7-carboxamide
CID 123469740
2-amino-6-fluoro-N-[4-(4-methylsulfonylpiperidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643838
2-amino-6-(cyanomethyl)-N-[4-(4-methylpiperazin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140643883
4-amino-9-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]piperidin-3-yl]-6-hexan-3-yl-2-methyl-1,5-diazecane-3-carboxamide
CID 134321857
2-amino-6-fluoro-N-[4-(5-methyl-1,2,4-triazolidin-1-yl)piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134339808
2-amino-6-fluoro-N-[4-[4-[(2R)-1-methylpyrrolidine-2-carbonyl]piperidin-1-yl]piperidin-3-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140800775
2-amino-6-fluoro-N-(4-imidazolidin-1-ylpiperidin-3-yl)-1,2,3,3a,6,7-hexahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129133111

Frequently Asked Questions

What is the IUPAC name of 4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide?
The IUPAC name of 4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide (CID 123873087) is 4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide.
What is the SMILES notation for 4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide?
The canonical SMILES for 4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide is CCC1(C)C[N+]2(C)CC(F)CCC1NC(N)C(C(=O)NC1CNCCC1N1CCOCC1)C2C.
What is the InChIKey of 4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide?
The InChIKey is NYKOXOLHVSUJOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H47FN6O2/c1-5-25(3)16-32(4)15-18(26)6-7-21(25)30-23(27)22(17(32)2)24(33)29-19-14-28-9-8-20(19)31-10-12-34-13-11-31/h17-23,28,30H,5-16,27H2,1-4H3/p+1.
What are the key properties of 4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide?
4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide has a molecular weight of 483.70 g/mol, XLogP of 0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-12-ethyl-9-fluoro-1,2,12-trimethyl-N-(4-morpholin-4-ylpiperidin-3-yl)-5-aza-1-azoniabicyclo[4.4.2]dodecane-3-carboxamide is sourced from PubChem (CID 123873087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).