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

C21H24N5O3+ — CID 7279518

IUPAC6-amino-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESC=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](C[C@@H]2CCCO2)c1N
InChIInChI=1S/C21H23N5O3/c1-3-8-23-20(27)15-11-16-19(26(17(15)22)12-14-7-5-10-29-14)24-18-13(2)6-4-9-25(18)21(16)28/h3-4,6,9,11,14,22H,1,5,7-8,10,12H2,2H3,(H,23,27)/p+1/t14-/m0/s1
InChIKeyRBRXSOQZFBBJOM-AWEZNQCLSA-O
MW394.46 g/mol
LogP1.12
Rot. Bonds5

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

6-amino-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 7279518) has the molecular formula C21H24N5O3+ and a molecular weight of 394.46 g/mol. Its IUPAC name is 6-amino-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-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-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
PubChem CID7279518
Molecular FormulaC21H24N5O3+
Molecular Weight394.46 g/mol
Exact Mass394.19
IUPAC Name6-amino-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
SMILESC=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](C[C@@H]2CCCO2)c1N
InChIInChI=1S/C21H23N5O3/c1-3-8-23-20(27)15-11-16-19(26(17(15)22)12-14-7-5-10-29-14)24-18-13(2)6-4-9-25(18)21(16)28/h3-4,6,9,11,14,22H,1,5,7-8,10,12H2,2H3,(H,23,27)/p+1/t14-/m0/s1
InChIKeyRBRXSOQZFBBJOM-AWEZNQCLSA-O
XLogP1.12
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-N-[(4-fluorophenyl)methyl]-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2025816
6-amino-11-methyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-7-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6963729
6-amino-11-methyl-2-oxo-7-propan-2-yl-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 7282945
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-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
6-amino-N-ethyl-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 3327297
6-amino-N-cyclopentyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7461300
6-amino-11-methyl-2-oxo-7-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)-1-aza-7,9-diazoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 51422797
6-amino-7-ethyl-N-[(4-fluorophenyl)methyl]-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 7528947
6-amino-N,11-dimethyl-2-oxo-7-(2-phenylethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7396244
6-amino-N-(1,3-benzodioxol-5-ylmethyl)-11-methyl-2-oxo-7-propyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2001013
6-amino-N-butyl-11-methyl-2-oxo-7-(pyridin-4-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 2010698

Frequently Asked Questions

What is the IUPAC name of 6-amino-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-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-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-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 7279518) is 6-amino-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-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-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-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-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2[n+](C[C@@H]2CCCO2)c1N.
What is the InChIKey of 6-amino-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
The InChIKey is RBRXSOQZFBBJOM-AWEZNQCLSA-O. The full InChI is InChI=1S/C21H23N5O3/c1-3-8-23-20(27)15-11-16-19(26(17(15)22)12-14-7-5-10-29-14)24-18-13(2)6-4-9-25(18)21(16)28/h3-4,6,9,11,14,22H,1,5,7-8,10,12H2,2H3,(H,23,27)/p+1/t14-/m0/s1.
What are the key properties of 6-amino-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?
6-amino-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-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 394.46 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-11-methyl-2-oxo-7-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-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 7279518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).