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

C25H21ClN5O3+ — CID 2008365

IUPAC6-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
SMILESCc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4Cl)c(N)[n+](Cc4ccco4)c3nc12
InChIInChI=1S/C25H20ClN5O3/c1-15-6-4-10-30-22(15)29-23-19(25(30)33)12-18(21(27)31(23)14-17-8-5-11-34-17)24(32)28-13-16-7-2-3-9-20(16)26/h2-12,27H,13-14H2,1H3,(H,28,32)/p+1
InChIKeyNUQDKDMFUKOQKC-UHFFFAOYSA-O
MW474.93 g/mol
LogP3.25
Rot. Bonds5

About 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

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 (PubChem CID 2008365) has the molecular formula C25H21ClN5O3+ and a molecular weight of 474.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID2008365
Molecular FormulaC25H21ClN5O3+
Molecular Weight474.93 g/mol
Exact Mass474.13
IUPAC Name6-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
SMILESCc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4Cl)c(N)[n+](Cc4ccco4)c3nc12
InChIInChI=1S/C25H20ClN5O3/c1-15-6-4-10-30-22(15)29-23-19(25(30)33)12-18(21(27)31(23)14-17-8-5-11-34-17)24(32)28-13-16-7-2-3-9-20(16)26/h2-12,27H,13-14H2,1H3,(H,28,32)/p+1
InChIKeyNUQDKDMFUKOQKC-UHFFFAOYSA-O
XLogP3.25
TPSA106.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 53.25
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

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-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-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-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-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-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-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,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-[(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
methyl 6-amino-7-benzyl-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 5239933
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-(1,3-benzodioxol-5-ylmethyl)-11-methyl-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 2016107

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccc4Cl)c(N)[n+](Cc4ccco4)c3nc12.
What is the InChIKey of 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?
The InChIKey is NUQDKDMFUKOQKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20ClN5O3/c1-15-6-4-10-30-22(15)29-23-19(25(30)33)12-18(21(27)31(23)14-17-8-5-11-34-17)24(32)28-13-16-7-2-3-9-20(16)26/h2-12,27H,13-14H2,1H3,(H,28,32)/p+1.
What are the key properties of 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?
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 has a molecular weight of 474.93 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 2008365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).