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

C20H17ClN5O2+ — CID 7528610

IUPAC6-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
SMILESC[n+]1c(N)c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C20H16ClN5O2/c1-25-17(22)13(19(27)23-11-12-6-2-3-7-15(12)21)10-14-18(25)24-16-8-4-5-9-26(16)20(14)28/h2-10,22H,11H2,1H3,(H,23,27)/p+1
InChIKeyDDWNXBFYOIGTMQ-UHFFFAOYSA-O
MW394.84 g/mol
LogP1.84
Rot. Bonds3

About 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

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 (PubChem CID 7528610) has the molecular formula C20H17ClN5O2+ and a molecular weight of 394.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID7528610
Molecular FormulaC20H17ClN5O2+
Molecular Weight394.84 g/mol
Exact Mass394.11
IUPAC Name6-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
SMILESC[n+]1c(N)c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C20H16ClN5O2/c1-25-17(22)13(19(27)23-11-12-6-2-3-7-15(12)21)10-14-18(25)24-16-8-4-5-9-26(16)20(14)28/h2-10,22H,11H2,1H3,(H,23,27)/p+1
InChIKeyDDWNXBFYOIGTMQ-UHFFFAOYSA-O
XLogP1.84
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 51.84
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-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-7-benzyl-N-[(2-chlorophenyl)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 2013342
6-amino-N-benzyl-7,11-dimethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7460589
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-[(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
N-[(2-chlorophenyl)methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 3396388
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
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
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
6-amino-7-(3-ethoxypropyl)-N-(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 7013312
6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 6963830
6-amino-N-butyl-7,11-dimethyl-2-oxo-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
CID 7524644

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1c(N)c(C(=O)NCc2ccccc2Cl)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 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?
The InChIKey is DDWNXBFYOIGTMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16ClN5O2/c1-25-17(22)13(19(27)23-11-12-6-2-3-7-15(12)21)10-14-18(25)24-16-8-4-5-9-26(16)20(14)28/h2-10,22H,11H2,1H3,(H,23,27)/p+1.
What are the key properties of 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?
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 has a molecular weight of 394.84 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7528610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).