6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C23H24N5O3+ — CID 3314768

IUPAC6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESNc1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2[n+]1Cc1ccco1
InChIInChI=1S/C23H23N5O3/c24-20-17(22(29)25-15-7-2-1-3-8-15)13-18-21(28(20)14-16-9-6-12-31-16)26-19-10-4-5-11-27(19)23(18)30/h4-6,9-13,15,24H,1-3,7-8,14H2,(H,25,29)/p+1
InChIKeyBYKADBZNNIYWOH-UHFFFAOYSA-O
MW418.48 g/mol
LogP2.42
Rot. Bonds4

About 6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 3314768) has the molecular formula C23H24N5O3+ and a molecular weight of 418.48 g/mol. Its IUPAC name is 6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
PubChem CID3314768
Molecular FormulaC23H24N5O3+
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESNc1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2[n+]1Cc1ccco1
InChIInChI=1S/C23H23N5O3/c24-20-17(22(29)25-15-7-2-1-3-8-15)13-18-21(28(20)14-16-9-6-12-31-16)26-19-10-4-5-11-27(19)23(18)30/h4-6,9-13,15,24H,1-3,7-8,14H2,(H,25,29)/p+1
InChIKeyBYKADBZNNIYWOH-UHFFFAOYSA-O
XLogP2.42
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
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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Related Compounds

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CID 3438882
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CID 2023492
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CID 7461300
6-amino-N-cyclohexyl-7-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7123956
6-amino-N-cyclopentyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2043414
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CID 7013312
6-amino-N-cyclohexyl-7-(2-methoxyethyl)-13-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7279584
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
6-amino-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-7-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6963700
N-cyclohexyl-6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
CID 4524648
6-amino-7-cyclopentyl-N-(2-morpholin-4-ylethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6961587
6-amino-N-[(2-chlorophenyl)methyl]-7-(furan-2-ylmethyl)-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2008365

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The IUPAC name of 6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 3314768) is 6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.
What is the SMILES notation for 6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The canonical SMILES for 6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is Nc1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2[n+]1Cc1ccco1.
What is the InChIKey of 6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The InChIKey is BYKADBZNNIYWOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N5O3/c24-20-17(22(29)25-15-7-2-1-3-8-15)13-18-21(28(20)14-16-9-6-12-31-16)26-19-10-4-5-11-27(19)23(18)30/h4-6,9-13,15,24H,1-3,7-8,14H2,(H,25,29)/p+1.
What are the key properties of 6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-cyclohexyl-7-(furan-2-ylmethyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 3314768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).