(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

C23H26N3O2+ — CID 7463969

IUPAC(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCC[NH+](Cc2ccccc2[N+](=O)[O-])[C@@H]3CCC1
InChIInChI=1S/C23H25N3O2/c1-16-10-11-21-19(14-16)18-7-4-9-22-23(18)25(21)13-5-12-24(22)15-17-6-2-3-8-20(17)26(27)28/h2-3,6,8,10-11,14,22H,4-5,7,9,12-13,15H2,1H3/p+1/t22-/m1/s1
InChIKeyLKFIBCLULSLIKJ-JOCHJYFZSA-O
MW376.48 g/mol
LogP3.72
Rot. Bonds3

About (5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (PubChem CID 7463969) has the molecular formula C23H26N3O2+ and a molecular weight of 376.48 g/mol. Its IUPAC name is (5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.

Molecular Properties

Compound Name(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
PubChem CID7463969
Molecular FormulaC23H26N3O2+
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESCc1ccc2c(c1)c1c3n2CCC[NH+](Cc2ccccc2[N+](=O)[O-])[C@@H]3CCC1
InChIInChI=1S/C23H25N3O2/c1-16-10-11-21-19(14-16)18-7-4-9-22-23(18)25(21)13-5-12-24(22)15-17-6-2-3-8-20(17)26(27)28/h2-3,6,8,10-11,14,22H,4-5,7,9,12-13,15H2,1H3/p+1/t22-/m1/s1
InChIKeyLKFIBCLULSLIKJ-JOCHJYFZSA-O
XLogP3.72
TPSA52.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

14-methyl-6-[(2-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867883
(2R)-1-[(5R)-12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-ol
CID 7069242
14-methyl-6-[(4-nitrophenyl)methyl]-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 2867884
1-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)-3-pyrrolidin-1-ium-1-ylpropan-2-ol;dichloride;hydrate
CID 44656021
(2R)-2-methyl-1-[(2-nitrophenyl)methyl]piperidin-1-ium
CID 7445631
(5S)-12-nitro-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 6948931
(5S)-12-methyl-4-nitroso-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 7059919
3-[(5R)-12-cyclohexyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanoate
CID 6968696
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
(5S)-12-methyl-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1040358
ethene;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 142459024
(5R)-6-[(4-chlorophenyl)methyl]-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 1350055

Frequently Asked Questions

What is the IUPAC name of (5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The IUPAC name of (5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (CID 7463969) is (5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.
What is the SMILES notation for (5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The canonical SMILES for (5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is Cc1ccc2c(c1)c1c3n2CCC[NH+](Cc2ccccc2[N+](=O)[O-])[C@@H]3CCC1.
What is the InChIKey of (5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The InChIKey is LKFIBCLULSLIKJ-JOCHJYFZSA-O. The full InChI is InChI=1S/C23H25N3O2/c1-16-10-11-21-19(14-16)18-7-4-9-22-23(18)25(21)13-5-12-24(22)15-17-6-2-3-8-20(17)26(27)28/h2-3,6,8,10-11,14,22H,4-5,7,9,12-13,15H2,1H3/p+1/t22-/m1/s1.
What are the key properties of (5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
(5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene has a molecular weight of 376.48 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-14-methyl-6-[(2-nitrophenyl)methyl]-10-aza-6-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is sourced from PubChem (CID 7463969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).