6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one

C29H36N6O5 — CID 70862245

IUPAC6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one
SMILESCOc1ccc(OCCOc2ccc3cc2OCC(=O)N(C)CCCN(C)CC2CNc4ncnc(c42)N3)cc1
InChIInChI=1S/C29H36N6O5/c1-34-11-4-12-35(2)26(36)18-40-25-15-21(33-29-27-20(17-34)16-30-28(27)31-19-32-29)5-10-24(25)39-14-13-38-23-8-6-22(37-3)7-9-23/h5-10,15,19-20H,4,11-14,16-18H2,1-3H3,(H2,30,31,32,33)
InChIKeyQEFHJXFKQSFSOK-UHFFFAOYSA-N
MW548.64 g/mol
LogP3.37
Rot. Bonds6

About 6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one

6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one (PubChem CID 70862245) has the molecular formula C29H36N6O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one.

Molecular Properties

Compound Name6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one
PubChem CID70862245
Molecular FormulaC29H36N6O5
Molecular Weight548.64 g/mol
Exact Mass548.27
IUPAC Name6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one
SMILESCOc1ccc(OCCOc2ccc3cc2OCC(=O)N(C)CCCN(C)CC2CNc4ncnc(c42)N3)cc1
InChIInChI=1S/C29H36N6O5/c1-34-11-4-12-35(2)26(36)18-40-25-15-21(33-29-27-20(17-34)16-30-28(27)31-19-32-29)5-10-24(25)39-14-13-38-23-8-6-22(37-3)7-9-23/h5-10,15,19-20H,4,11-14,16-18H2,1-3H3,(H2,30,31,32,33)
InChIKeyQEFHJXFKQSFSOK-UHFFFAOYSA-N
XLogP3.37
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one with MolForge

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Related Compounds

6-chloro-15,19-dimethyl-8-oxa-2,15,19,23,25,27-hexazatetracyclo[19.6.1.13,7.024,28]nonacosa-1(27),3(29),4,6,24(28),25-hexaen-14-one
CID 70862194
6-(2-hydroxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442293
N-cyclopentyl-2-[(11,15-dimethyl-10-oxo-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17(24),19,21-heptaen-6-yl)oxy]acetamide
CID 146048147
11-cyclohexyl-6-methoxy-15-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442391
6-chloro-11,15,19-trimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(24),3(25),4,6,17,20,22-heptaen-10-one
CID 59442372
(12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one
CID 71053657
7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione
CID 123431044
1-amino-3-[2-(4-methoxyphenoxy)ethyl]-1,3-diazinan-2-one
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29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione
CID 59375860
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(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione
CID 123438033

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one?
The IUPAC name of 6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one (CID 70862245) is 6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one.
What is the SMILES notation for 6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one?
The canonical SMILES for 6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one is COc1ccc(OCCOc2ccc3cc2OCC(=O)N(C)CCCN(C)CC2CNc4ncnc(c42)N3)cc1.
What is the InChIKey of 6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one?
The InChIKey is QEFHJXFKQSFSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O5/c1-34-11-4-12-35(2)26(36)18-40-25-15-21(33-29-27-20(17-34)16-30-28(27)31-19-32-29)5-10-24(25)39-14-13-38-23-8-6-22(37-3)7-9-23/h5-10,15,19-20H,4,11-14,16-18H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one?
6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one has a molecular weight of 548.64 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one is sourced from PubChem (CID 70862245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).