(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

C28H34N4O3 — CID 89337368

IUPAC(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
SMILESC=CCN(C)CCN1C(=O)N2[C@H](C3C=CC=CC3)c3[nH]c4ccc(OCC)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C28H34N4O3/c1-5-14-30(4)15-16-31-26(33)28(3)18-22-21-17-20(35-6-2)12-13-23(21)29-24(22)25(32(28)27(31)34)19-10-8-7-9-11-19/h5,7-10,12-13,17,19,25,29H,1,6,11,14-16,18H2,2-4H3/t19?,25-,28+/m1/s1
InChIKeySRZBNGNEVBCCSR-NXJMBUBCSA-N
MW474.61 g/mol
LogP4.44
Rot. Bonds8

About (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

(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 (PubChem CID 89337368) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89337368
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(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
SMILESC=CCN(C)CCN1C(=O)N2[C@H](C3C=CC=CC3)c3[nH]c4ccc(OCC)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C28H34N4O3/c1-5-14-30(4)15-16-31-26(33)28(3)18-22-21-17-20(35-6-2)12-13-23(21)29-24(22)25(32(28)27(31)34)19-10-8-7-9-11-19/h5,7-10,12-13,17,19,25,29H,1,6,11,14-16,18H2,2-4H3/t19?,25-,28+/m1/s1
InChIKeySRZBNGNEVBCCSR-NXJMBUBCSA-N
XLogP4.44
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.44
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'}

Analyze (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 with MolForge

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Related Compounds

(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
(10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[2-(dimethylamino)ethyl]-4-ethoxy-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 71171012
13-[2-(diethylamino)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 68943210
4-ethoxy-13-[3-[2-hydroxyethyl(methyl)amino]propyl]-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 68997552
4-ethoxy-13-[2-[ethyl(2-hydroxyethyl)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 68941986
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
(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
(15S)-4-ethoxy-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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 143528713
(10R,15S)-4-ethoxy-13-[3-[ethyl(methyl)amino]propyl]-10-(3-hydroxyphenyl)-15-methyl-12-methylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraen-14-one
CID 89337793
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C)CCN1C(=O)N2[C@H](C3C=CC=CC3)c3[nH]c4ccc(OCC)cc4c3C[C@@]2(C)C1=O.
What is the InChIKey of (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?
The InChIKey is SRZBNGNEVBCCSR-NXJMBUBCSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-5-14-30(4)15-16-31-26(33)28(3)18-22-21-17-20(35-6-2)12-13-23(21)29-24(22)25(32(28)27(31)34)19-10-8-7-9-11-19/h5,7-10,12-13,17,19,25,29H,1,6,11,14-16,18H2,2-4H3/t19?,25-,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.61 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89337368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).