10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide

C31H54F2N7O2+ — CID 123360158

IUPAC10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide
SMILESCCC12CC3C(C(=O)NC4CNCC(F)C4N4CCC(C(=O)N5CCCCC5)CC4)C(N)NC1CCC(F)C[N+]3(C)C2
InChIInChI=1S/C31H53F2N7O2/c1-3-31-15-24-26(28(34)37-25(31)8-7-21(32)18-40(24,2)19-31)29(41)36-23-17-35-16-22(33)27(23)38-13-9-20(10-14-38)30(42)39-11-5-4-6-12-39/h20-28,35,37H,3-19,34H2,1-2H3/p+1
InChIKeyVWMDSGVLHILICK-UHFFFAOYSA-O
MW594.82 g/mol
LogP1.13
Rot. Bonds5

About 10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide

10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide (PubChem CID 123360158) has the molecular formula C31H54F2N7O2+ and a molecular weight of 594.82 g/mol. Its IUPAC name is 10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide.

Molecular Properties

Compound Name10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide
PubChem CID123360158
Molecular FormulaC31H54F2N7O2+
Molecular Weight594.82 g/mol
Exact Mass594.43
IUPAC Name10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide
SMILESCCC12CC3C(C(=O)NC4CNCC(F)C4N4CCC(C(=O)N5CCCCC5)CC4)C(N)NC1CCC(F)C[N+]3(C)C2
InChIInChI=1S/C31H53F2N7O2/c1-3-31-15-24-26(28(34)37-25(31)8-7-21(32)18-40(24,2)19-31)29(41)36-23-17-35-16-22(33)27(23)38-13-9-20(10-14-38)30(42)39-11-5-4-6-12-39/h20-28,35,37H,3-19,34H2,1-2H3/p+1
InChIKeyVWMDSGVLHILICK-UHFFFAOYSA-O
XLogP1.13
TPSA102.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.82
LogP ≤ 51.13
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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Frequently Asked Questions

What is the IUPAC name of 10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide?
The IUPAC name of 10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide (CID 123360158) is 10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide.
What is the SMILES notation for 10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide?
The canonical SMILES for 10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide is CCC12CC3C(C(=O)NC4CNCC(F)C4N4CCC(C(=O)N5CCCCC5)CC4)C(N)NC1CCC(F)C[N+]3(C)C2.
What is the InChIKey of 10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide?
The InChIKey is VWMDSGVLHILICK-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H53F2N7O2/c1-3-31-15-24-26(28(34)37-25(31)8-7-21(32)18-40(24,2)19-31)29(41)36-23-17-35-16-22(33)27(23)38-13-9-20(10-14-38)30(42)39-11-5-4-6-12-39/h20-28,35,37H,3-19,34H2,1-2H3/p+1.
What are the key properties of 10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide?
10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide has a molecular weight of 594.82 g/mol, XLogP of 1.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-1-ethyl-5-fluoro-N-[5-fluoro-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-3-methyl-9-aza-3-azoniatricyclo[6.5.0.03,12]tridecane-11-carboxamide is sourced from PubChem (CID 123360158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).