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

C21H22N4O3 — CID 24784274

IUPAC5-methoxy-10-(2-morpholin-4-ylethylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
SMILESCOc1ccc2c(c1)c(=O)c1c(NCCN3CCOCC3)ccc3ncn2c31
InChIInChI=1S/C21H22N4O3/c1-27-14-2-5-18-15(12-14)21(26)19-16(3-4-17-20(19)25(18)13-23-17)22-6-7-24-8-10-28-11-9-24/h2-5,12-13,22H,6-11H2,1H3
InChIKeyXZCICPOJBIUXJB-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.19
Rot. Bonds5

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

5-methoxy-10-(2-morpholin-4-ylethylamino)-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 24784274) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 5-methoxy-10-(2-morpholin-4-ylethylamino)-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 Name5-methoxy-10-(2-morpholin-4-ylethylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
PubChem CID24784274
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name5-methoxy-10-(2-morpholin-4-ylethylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
SMILESCOc1ccc2c(c1)c(=O)c1c(NCCN3CCOCC3)ccc3ncn2c31
InChIInChI=1S/C21H22N4O3/c1-27-14-2-5-18-15(12-14)21(26)19-16(3-4-17-20(19)25(18)13-23-17)22-6-7-24-8-10-28-11-9-24/h2-5,12-13,22H,6-11H2,1H3
InChIKeyXZCICPOJBIUXJB-UHFFFAOYSA-N
XLogP2.19
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-10-(2-morpholin-4-ylethylamino)-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 5-methoxy-10-(2-morpholin-4-ylethylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one (CID 24784274) is 5-methoxy-10-(2-morpholin-4-ylethylamino)-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 5-methoxy-10-(2-morpholin-4-ylethylamino)-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 5-methoxy-10-(2-morpholin-4-ylethylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one is COc1ccc2c(c1)c(=O)c1c(NCCN3CCOCC3)ccc3ncn2c31.
What is the InChIKey of 5-methoxy-10-(2-morpholin-4-ylethylamino)-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 XZCICPOJBIUXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-14-2-5-18-15(12-14)21(26)19-16(3-4-17-20(19)25(18)13-23-17)22-6-7-24-8-10-28-11-9-24/h2-5,12-13,22H,6-11H2,1H3.
What are the key properties of 5-methoxy-10-(2-morpholin-4-ylethylamino)-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one?
5-methoxy-10-(2-morpholin-4-ylethylamino)-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 378.43 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-10-(2-morpholin-4-ylethylamino)-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 24784274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).