9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one

C18H23NO4 — CID 163670292

IUPAC9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one
SMILESCC1C2(CN)Cc3ccc(O)c(O)c3C3(CC(=O)CCC13O)C2
InChIInChI=1S/C18H23NO4/c1-10-16(9-19)6-11-2-3-13(21)15(22)14(11)17(8-16)7-12(20)4-5-18(10,17)23/h2-3,10,21-23H,4-9,19H2,1H3
InChIKeyJBYFNMFMBBZGSD-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.36
Rot. Bonds1

About 9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one

9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one (PubChem CID 163670292) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one.

Molecular Properties

Compound Name9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one
PubChem CID163670292
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one
SMILESCC1C2(CN)Cc3ccc(O)c(O)c3C3(CC(=O)CCC13O)C2
InChIInChI=1S/C18H23NO4/c1-10-16(9-19)6-11-2-3-13(21)15(22)14(11)17(8-16)7-12(20)4-5-18(10,17)23/h2-3,10,21-23H,4-9,19H2,1H3
InChIKeyJBYFNMFMBBZGSD-UHFFFAOYSA-N
XLogP1.36
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one?
The IUPAC name of 9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one (CID 163670292) is 9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one.
What is the SMILES notation for 9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one?
The canonical SMILES for 9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one is CC1C2(CN)Cc3ccc(O)c(O)c3C3(CC(=O)CCC13O)C2.
What is the InChIKey of 9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one?
The InChIKey is JBYFNMFMBBZGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-10-16(9-19)6-11-2-3-13(21)15(22)14(11)17(8-16)7-12(20)4-5-18(10,17)23/h2-3,10,21-23H,4-9,19H2,1H3.
What are the key properties of 9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one?
9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one has a molecular weight of 317.38 g/mol, XLogP of 1.36, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(aminomethyl)-3,4,11-trihydroxy-10-methyltetracyclo[7.6.1.01,11.02,7]hexadeca-2(7),3,5-trien-14-one is sourced from PubChem (CID 163670292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).