6-amino-7-[(2S)-butan-2-yl]-N-ethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C18H22N5O2+ — CID 6924390

IUPAC6-amino-7-[(2S)-butan-2-yl]-N-ethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCCNC(=O)c1cc2c(=O)n3ccccc3nc2[n+]([C@@H](C)CC)c1N
InChIInChI=1S/C18H21N5O2/c1-4-11(3)23-15(19)12(17(24)20-5-2)10-13-16(23)21-14-8-6-7-9-22(14)18(13)25/h6-11,19H,4-5H2,1-3H3,(H,20,24)/p+1/t11-/m0/s1
InChIKeyOXMBTESBNUPFFA-NSHDSACASA-O
MW340.41 g/mol
LogP1.44
Rot. Bonds4

About 6-amino-7-[(2S)-butan-2-yl]-N-ethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-7-[(2S)-butan-2-yl]-N-ethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 6924390) has the molecular formula C18H22N5O2+ and a molecular weight of 340.41 g/mol. Its IUPAC name is 6-amino-7-[(2S)-butan-2-yl]-N-ethyl-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-7-[(2S)-butan-2-yl]-N-ethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
PubChem CID6924390
Molecular FormulaC18H22N5O2+
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name6-amino-7-[(2S)-butan-2-yl]-N-ethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESCCNC(=O)c1cc2c(=O)n3ccccc3nc2[n+]([C@@H](C)CC)c1N
InChIInChI=1S/C18H21N5O2/c1-4-11(3)23-15(19)12(17(24)20-5-2)10-13-16(23)21-14-8-6-7-9-22(14)18(13)25/h6-11,19H,4-5H2,1-3H3,(H,20,24)/p+1/t11-/m0/s1
InChIKeyOXMBTESBNUPFFA-NSHDSACASA-O
XLogP1.44
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-amino-7-[(2R)-butan-2-yl]-N-ethyl-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 6961592
6-amino-N-ethyl-13-methyl-2-oxo-7-propan-2-yl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6964112
6-amino-7-butyl-N-(2-methylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2016989
ethyl 6-amino-7-[(2S)-butan-2-yl]-11-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
CID 6963839
6-amino-N-[(2-chlorophenyl)methyl]-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 7528610
6-amino-N-(3-methylphenyl)-7-(2-methylpropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2143832
6-amino-N-benzyl-7-(3-methoxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7015253
6-amino-7-(3-ethoxypropyl)-2-oxo-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7015259
ethyl 6-amino-7-(3-hydroxypropyl)-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxylate
CID 7204801
6-amino-N,7-diethyl-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 3547587
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
6-amino-7-(furan-2-ylmethyl)-N-methyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3438882

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-[(2S)-butan-2-yl]-N-ethyl-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-7-[(2S)-butan-2-yl]-N-ethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 6924390) is 6-amino-7-[(2S)-butan-2-yl]-N-ethyl-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-7-[(2S)-butan-2-yl]-N-ethyl-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-7-[(2S)-butan-2-yl]-N-ethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is CCNC(=O)c1cc2c(=O)n3ccccc3nc2[n+]([C@@H](C)CC)c1N.
What is the InChIKey of 6-amino-7-[(2S)-butan-2-yl]-N-ethyl-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 OXMBTESBNUPFFA-NSHDSACASA-O. The full InChI is InChI=1S/C18H21N5O2/c1-4-11(3)23-15(19)12(17(24)20-5-2)10-13-16(23)21-14-8-6-7-9-22(14)18(13)25/h6-11,19H,4-5H2,1-3H3,(H,20,24)/p+1/t11-/m0/s1.
What are the key properties of 6-amino-7-[(2S)-butan-2-yl]-N-ethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
6-amino-7-[(2S)-butan-2-yl]-N-ethyl-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 340.41 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-[(2S)-butan-2-yl]-N-ethyl-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 6924390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).