10-[2-(dimethylamino)ethylamino]-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

C23H26N4O2 — CID 20867956

IUPAC10-[2-(dimethylamino)ethylamino]-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
SMILESCN(C)CCNc1cc(N2CCCCC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C23H26N4O2/c1-26(2)13-10-24-17-14-18(27-11-6-3-7-12-27)21-20-19(17)22(28)15-8-4-5-9-16(15)23(20)29-25-21/h4-5,8-9,14,24H,3,6-7,10-13H2,1-2H3
InChIKeyYGAFGLZTBCGDAH-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.00
Rot. Bonds5

About 10-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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 20867956) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 10-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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 CID20867956
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name10-[2-(dimethylamino)ethylamino]-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
SMILESCN(C)CCNc1cc(N2CCCCC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C23H26N4O2/c1-26(2)13-10-24-17-14-18(27-11-6-3-7-12-27)21-20-19(17)22(28)15-8-4-5-9-16(15)23(20)29-25-21/h4-5,8-9,14,24H,3,6-7,10-13H2,1-2H3
InChIKeyYGAFGLZTBCGDAH-UHFFFAOYSA-N
XLogP4.00
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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 20867956) is 10-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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 CN(C)CCNc1cc(N2CCCCC2)c2noc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 10-[2-(dimethylamino)ethylamino]-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 YGAFGLZTBCGDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-26(2)13-10-24-17-14-18(27-11-6-3-7-12-27)21-20-19(17)22(28)15-8-4-5-9-16(15)23(20)29-25-21/h4-5,8-9,14,24H,3,6-7,10-13H2,1-2H3.
What are the key properties of 10-[2-(dimethylamino)ethylamino]-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-(dimethylamino)ethylamino]-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 390.49 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(dimethylamino)ethylamino]-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 20867956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).