4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C30H37N5O4 — CID 68929310

IUPAC4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOCCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCN2CCN(C)CC2)C(=O)N1C3c1ccccc1
InChIInChI=1S/C30H37N5O4/c1-30-20-24-23-19-22(39-18-17-38-3)9-10-25(23)31-26(24)27(21-7-5-4-6-8-21)35(30)29(37)34(28(30)36)16-15-33-13-11-32(2)12-14-33/h4-10,19,27,31H,11-18,20H2,1-3H3
InChIKeyBOALRNDOSGJBBW-UHFFFAOYSA-N
MW531.66 g/mol
LogP3.11
Rot. Bonds8

About 4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68929310) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68929310
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Name4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOCCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCN2CCN(C)CC2)C(=O)N1C3c1ccccc1
InChIInChI=1S/C30H37N5O4/c1-30-20-24-23-19-22(39-18-17-38-3)9-10-25(23)31-26(24)27(21-7-5-4-6-8-21)35(30)29(37)34(28(30)36)16-15-33-13-11-32(2)12-14-33/h4-10,19,27,31H,11-18,20H2,1-3H3
InChIKeyBOALRNDOSGJBBW-UHFFFAOYSA-N
XLogP3.11
TPSA81.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione with MolForge

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Related Compounds

4-methoxy-15-methyl-10-phenyl-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68929559
(10R,15S)-13-[2-(dimethylamino)ethyl]-4-methoxy-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 24742736
(10R,15S)-13-[2-(azetidin-1-yl)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68941767
4-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68929397
(15S)-4-methoxy-15-methyl-13-[2-[methyl(prop-2-enyl)amino]ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 143529008
4-methoxy-13,15-dimethyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68927551
(10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-methoxy-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 24742466
4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-(2-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68946245
4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-(3-morpholin-4-ylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68945062
4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-(3-piperidin-1-ylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68946254
13-[2-[ethyl(2-methoxyethyl)amino]ethyl]-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68939255
(10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 70971623

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of 4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68929310) is 4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for 4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for 4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is COCCOc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCN2CCN(C)CC2)C(=O)N1C3c1ccccc1.
What is the InChIKey of 4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is BOALRNDOSGJBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-30-20-24-23-19-22(39-18-17-38-3)9-10-25(23)31-26(24)27(21-7-5-4-6-8-21)35(30)29(37)34(28(30)36)16-15-33-13-11-32(2)12-14-33/h4-10,19,27,31H,11-18,20H2,1-3H3.
What are the key properties of 4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 531.66 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethoxy)-15-methyl-13-[2-(4-methylpiperazin-1-yl)ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 68929310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).