10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one

C22H25N3O2 — CID 59151169

IUPAC10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
SMILESCCN(CC)CCCCc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23
InChIInChI=1S/C22H25N3O2/c1-3-24(4-2)12-6-5-7-15-8-10-18-21-20(15)22(27)17-13-16(26)9-11-19(17)25(21)14-23-18/h8-11,13-14,26H,3-7,12H2,1-2H3
InChIKeyAEYYBTBOUSBWLP-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.81
Rot. Bonds7

About 10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one

10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one (PubChem CID 59151169) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one.

Molecular Properties

Compound Name10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
PubChem CID59151169
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
SMILESCCN(CC)CCCCc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23
InChIInChI=1S/C22H25N3O2/c1-3-24(4-2)12-6-5-7-15-8-10-18-21-20(15)22(27)17-13-16(26)9-11-19(17)25(21)14-23-18/h8-11,13-14,26H,3-7,12H2,1-2H3
InChIKeyAEYYBTBOUSBWLP-UHFFFAOYSA-N
XLogP3.81
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?
The IUPAC name of 10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one (CID 59151169) is 10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one.
What is the SMILES notation for 10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?
The canonical SMILES for 10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one is CCN(CC)CCCCc1ccc2ncn3c4ccc(O)cc4c(=O)c1c23.
What is the InChIKey of 10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?
The InChIKey is AEYYBTBOUSBWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-3-24(4-2)12-6-5-7-15-8-10-18-21-20(15)22(27)17-13-16(26)9-11-19(17)25(21)14-23-18/h8-11,13-14,26H,3-7,12H2,1-2H3.
What are the key properties of 10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?
10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one has a molecular weight of 363.46 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(diethylamino)butyl]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one is sourced from PubChem (CID 59151169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).