6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one

C23H24N5O3+ — CID 6963679

IUPAC6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
SMILESCc1cccn2c(=O)c3cc(C(=O)N4CCCCC4)c(N)[n+](Cc4ccco4)c3nc12
InChIInChI=1S/C23H23N5O3/c1-15-7-5-11-27-20(15)25-21-18(23(27)30)13-17(22(29)26-9-3-2-4-10-26)19(24)28(21)14-16-8-6-12-31-16/h5-8,11-13,24H,2-4,9-10,14H2,1H3/p+1
InChIKeyAIIWPZONBQWKQX-UHFFFAOYSA-O
MW418.48 g/mol
LogP2.29
Rot. Bonds3

About 6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one

6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one (PubChem CID 6963679) has the molecular formula C23H24N5O3+ and a molecular weight of 418.48 g/mol. Its IUPAC name is 6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one.

Molecular Properties

Compound Name6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
PubChem CID6963679
Molecular FormulaC23H24N5O3+
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one
SMILESCc1cccn2c(=O)c3cc(C(=O)N4CCCCC4)c(N)[n+](Cc4ccco4)c3nc12
InChIInChI=1S/C23H23N5O3/c1-15-7-5-11-27-20(15)25-21-18(23(27)30)13-17(22(29)26-9-3-2-4-10-26)19(24)28(21)14-16-8-6-12-31-16/h5-8,11-13,24H,2-4,9-10,14H2,1H3/p+1
InChIKeyAIIWPZONBQWKQX-UHFFFAOYSA-O
XLogP2.29
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?
The IUPAC name of 6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one (CID 6963679) is 6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one.
What is the SMILES notation for 6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?
The canonical SMILES for 6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one is Cc1cccn2c(=O)c3cc(C(=O)N4CCCCC4)c(N)[n+](Cc4ccco4)c3nc12.
What is the InChIKey of 6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?
The InChIKey is AIIWPZONBQWKQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N5O3/c1-15-7-5-11-27-20(15)25-21-18(23(27)30)13-17(22(29)26-9-3-2-4-10-26)19(24)28(21)14-16-8-6-12-31-16/h5-8,11-13,24H,2-4,9-10,14H2,1H3/p+1.
What are the key properties of 6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one?
6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one has a molecular weight of 418.48 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(furan-2-ylmethyl)-11-methyl-5-(piperidine-1-carbonyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaen-2-one is sourced from PubChem (CID 6963679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).