10-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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

C30H26N6O3 — CID 3647739

IUPAC10-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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
SMILESCCOc1ccc(Nc2cc(N3CCN(c4ncccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C30H26N6O3/c1-2-38-20-10-8-19(9-11-20)33-23-18-24(35-14-16-36(17-15-35)30-31-12-5-13-32-30)27-26-25(23)28(37)21-6-3-4-7-22(21)29(26)39-34-27/h3-13,18,33H,2,14-17H2,1H3
InChIKeyHNEPHRMICNFEQS-UHFFFAOYSA-N
MW518.58 g/mol
LogP5.30
Rot. Bonds6

About 10-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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 3647739) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 10-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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 CID3647739
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name10-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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
SMILESCCOc1ccc(Nc2cc(N3CCN(c4ncccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1
InChIInChI=1S/C30H26N6O3/c1-2-38-20-10-8-19(9-11-20)33-23-18-24(35-14-16-36(17-15-35)30-31-12-5-13-32-30)27-26-25(23)28(37)21-6-3-4-7-22(21)29(26)39-34-27/h3-13,18,33H,2,14-17H2,1H3
InChIKeyHNEPHRMICNFEQS-UHFFFAOYSA-N
XLogP5.30
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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 3647739) is 10-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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 CCOc1ccc(Nc2cc(N3CCN(c4ncccn4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.
What is the InChIKey of 10-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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 HNEPHRMICNFEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-2-38-20-10-8-19(9-11-20)33-23-18-24(35-14-16-36(17-15-35)30-31-12-5-13-32-30)27-26-25(23)28(37)21-6-3-4-7-22(21)29(26)39-34-27/h3-13,18,33H,2,14-17H2,1H3.
What are the key properties of 10-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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 518.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethoxyanilino)-12-(4-pyrimidin-2-ylpiperazin-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 3647739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).