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

C28H27N3O2 — CID 20868280

IUPAC12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCc1cc(C)c(Nc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c(C)c1
InChIInChI=1S/C28H27N3O2/c1-16-13-17(2)25(18(3)14-16)29-21-15-22(31-11-7-4-8-12-31)26-24-23(21)27(32)19-9-5-6-10-20(19)28(24)33-30-26/h5-6,9-10,13-15,29H,4,7-8,11-12H2,1-3H3
InChIKeyQQQNGXVCOBRJOZ-UHFFFAOYSA-N
MW437.54 g/mol
LogP6.70
Rot. Bonds3

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

12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-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 20868280) has the molecular formula C28H27N3O2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-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 Name12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID20868280
Molecular FormulaC28H27N3O2
Molecular Weight437.54 g/mol
Exact Mass437.21
IUPAC Name12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESCc1cc(C)c(Nc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c(C)c1
InChIInChI=1S/C28H27N3O2/c1-16-13-17(2)25(18(3)14-16)29-21-15-22(31-11-7-4-8-12-31)26-24-23(21)27(32)19-9-5-6-10-20(19)28(24)33-30-26/h5-6,9-10,13-15,29H,4,7-8,11-12H2,1-3H3
InChIKeyQQQNGXVCOBRJOZ-UHFFFAOYSA-N
XLogP6.70
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-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 12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 20868280) is 12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-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 12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-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 12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is Cc1cc(C)c(Nc2cc(N3CCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)c(C)c1.
What is the InChIKey of 12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-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 QQQNGXVCOBRJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O2/c1-16-13-17(2)25(18(3)14-16)29-21-15-22(31-11-7-4-8-12-31)26-24-23(21)27(32)19-9-5-6-10-20(19)28(24)33-30-26/h5-6,9-10,13-15,29H,4,7-8,11-12H2,1-3H3.
What are the key properties of 12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-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 437.54 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-piperidin-1-yl-10-(2,4,6-trimethylanilino)-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 20868280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).