10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C22H23N3O3 — CID 20868230

IUPAC10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCOCCNc1cc(N2CCCCC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C22H23N3O3/c1-27-12-9-23-16-13-17(25-10-5-2-6-11-25)20-19-18(16)21(26)14-7-3-4-8-15(14)22(19)28-24-20/h3-4,7-8,13,23H,2,5-6,9-12H2,1H3
InChIKeyIYLNZNCCBAFXMU-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.09
Rot. Bonds5

About 10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 20868230) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID20868230
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCOCCNc1cc(N2CCCCC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C22H23N3O3/c1-27-12-9-23-16-13-17(25-10-5-2-6-11-25)20-19-18(16)21(26)14-7-3-4-8-15(14)22(19)28-24-20/h3-4,7-8,13,23H,2,5-6,9-12H2,1H3
InChIKeyIYLNZNCCBAFXMU-UHFFFAOYSA-N
XLogP4.09
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 20868230) is 10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is COCCNc1cc(N2CCCCC2)c2noc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is IYLNZNCCBAFXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-27-12-9-23-16-13-17(25-10-5-2-6-11-25)20-19-18(16)21(26)14-7-3-4-8-15(14)22(19)28-24-20/h3-4,7-8,13,23H,2,5-6,9-12H2,1H3.
What are the key properties of 10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 377.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-methoxyethylamino)-12-piperidin-1-yl-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 20868230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).