4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one

C25H29N3O2 — CID 135652937

IUPAC4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
SMILESCN(C)C1(C/N=C/c2c(O)n(-c3ccccc3)c(=O)c3ccccc23)CCCCC1
InChIInChI=1S/C25H29N3O2/c1-27(2)25(15-9-4-10-16-25)18-26-17-22-20-13-7-8-14-21(20)23(29)28(24(22)30)19-11-5-3-6-12-19/h3,5-8,11-14,17,30H,4,9-10,15-16,18H2,1-2H3/b26-17+
InChIKeyVBAZIAGMNUMEBU-YZSQISJMSA-N
MW403.53 g/mol
LogP4.38
Rot. Bonds5

About 4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one

4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one (PubChem CID 135652937) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
PubChem CID135652937
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
SMILESCN(C)C1(C/N=C/c2c(O)n(-c3ccccc3)c(=O)c3ccccc23)CCCCC1
InChIInChI=1S/C25H29N3O2/c1-27(2)25(15-9-4-10-16-25)18-26-17-22-20-13-7-8-14-21(20)23(29)28(24(22)30)19-11-5-3-6-12-19/h3,5-8,11-14,17,30H,4,9-10,15-16,18H2,1-2H3/b26-17+
InChIKeyVBAZIAGMNUMEBU-YZSQISJMSA-N
XLogP4.38
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The IUPAC name of 4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one (CID 135652937) is 4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one.
What is the SMILES notation for 4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The canonical SMILES for 4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one is CN(C)C1(C/N=C/c2c(O)n(-c3ccccc3)c(=O)c3ccccc23)CCCCC1.
What is the InChIKey of 4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The InChIKey is VBAZIAGMNUMEBU-YZSQISJMSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-27(2)25(15-9-4-10-16-25)18-26-17-22-20-13-7-8-14-21(20)23(29)28(24(22)30)19-11-5-3-6-12-19/h3,5-8,11-14,17,30H,4,9-10,15-16,18H2,1-2H3/b26-17+.
What are the key properties of 4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one has a molecular weight of 403.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one is sourced from PubChem (CID 135652937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).