(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

C27H30N4O3 — CID 143529008

IUPAC(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
SMILESC=CCN(C)CCN1C(=O)N2C(c3ccccc3)c3[nH]c4ccc(OC)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C27H30N4O3/c1-5-13-29(3)14-15-30-25(32)27(2)17-21-20-16-19(34-4)11-12-22(20)28-23(21)24(31(27)26(30)33)18-9-7-6-8-10-18/h5-12,16,24,28H,1,13-15,17H2,2-4H3/t24?,27-/m0/s1
InChIKeyZWHAQRXMDODVPY-WKDCXCOVSA-N
MW458.56 g/mol
LogP3.96
Rot. Bonds7

About (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

(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 (PubChem CID 143529008) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143529008
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name(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
SMILESC=CCN(C)CCN1C(=O)N2C(c3ccccc3)c3[nH]c4ccc(OC)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C27H30N4O3/c1-5-13-29(3)14-15-30-25(32)27(2)17-21-20-16-19(34-4)11-12-22(20)28-23(21)24(31(27)26(30)33)18-9-7-6-8-10-18/h5-12,16,24,28H,1,13-15,17H2,2-4H3/t24?,27-/m0/s1
InChIKeyZWHAQRXMDODVPY-WKDCXCOVSA-N
XLogP3.96
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-[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
13-[2-[ethyl(methyl)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 68940447
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
(10S,15R)-13-[2-(dimethylamino)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 68941510
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
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
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
(10R,15S)-10-cyclohexa-2,4-dien-1-yl-4-ethoxy-15-methyl-13-[2-[methyl(prop-2-enyl)amino]ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 89337368
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
(15S)-4-(difluoromethoxy)-13-[2-[2-hydroxyethyl(methyl)amino]ethyl]-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 143528837

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C)CCN1C(=O)N2C(c3ccccc3)c3[nH]c4ccc(OC)cc4c3C[C@@]2(C)C1=O.
What is the InChIKey of (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?
The InChIKey is ZWHAQRXMDODVPY-WKDCXCOVSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-5-13-29(3)14-15-30-25(32)27(2)17-21-20-16-19(34-4)11-12-22(20)28-23(21)24(31(27)26(30)33)18-9-7-6-8-10-18/h5-12,16,24,28H,1,13-15,17H2,2-4H3/t24?,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 458.56 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143529008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).