4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one

C20H21N3O2 — CID 10088320

IUPAC4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one
SMILESCc1nccn1CC1CCc2c(c3cccc4c3n2CCC4O)C1=O
InChIInChI=1S/C20H21N3O2/c1-12-21-8-10-22(12)11-13-5-6-16-18(20(13)25)15-4-2-3-14-17(24)7-9-23(16)19(14)15/h2-4,8,10,13,17,24H,5-7,9,11H2,1H3
InChIKeyISVZIMWXXLTCGQ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.03
Rot. Bonds2

About 4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one

4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one (PubChem CID 10088320) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one.

Molecular Properties

Compound Name4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one
PubChem CID10088320
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one
SMILESCc1nccn1CC1CCc2c(c3cccc4c3n2CCC4O)C1=O
InChIInChI=1S/C20H21N3O2/c1-12-21-8-10-22(12)11-13-5-6-16-18(20(13)25)15-4-2-3-14-17(24)7-9-23(16)19(14)15/h2-4,8,10,13,17,24H,5-7,9,11H2,1H3
InChIKeyISVZIMWXXLTCGQ-UHFFFAOYSA-N
XLogP3.03
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one?
The IUPAC name of 4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one (CID 10088320) is 4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one.
What is the SMILES notation for 4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one?
The canonical SMILES for 4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one is Cc1nccn1CC1CCc2c(c3cccc4c3n2CCC4O)C1=O.
What is the InChIKey of 4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one?
The InChIKey is ISVZIMWXXLTCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12-21-8-10-22(12)11-13-5-6-16-18(20(13)25)15-4-2-3-14-17(24)7-9-23(16)19(14)15/h2-4,8,10,13,17,24H,5-7,9,11H2,1H3.
What are the key properties of 4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one?
4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one has a molecular weight of 335.41 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-12-[(2-methylimidazol-1-yl)methyl]-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraen-11-one is sourced from PubChem (CID 10088320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).