(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

C29H36N4O3 — CID 89337793

IUPAC(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
SMILESC=C1N(CCCN(C)CC)C(=O)[C@]2(C)Cc3c([nH]c4ccc(OCC)cc34)[C@@H](c3cccc(O)c3)N12
InChIInChI=1S/C29H36N4O3/c1-6-31(5)14-9-15-32-19(3)33-27(20-10-8-11-21(34)16-20)26-24(18-29(33,4)28(32)35)23-17-22(36-7-2)12-13-25(23)30-26/h8,10-13,16-17,27,30,34H,3,6-7,9,14-15,18H2,1-2,4-5H3/t27-,29+/m1/s1
InChIKeyGCDCDHABGAYTHM-PXJZQJOASA-N
MW488.63 g/mol
LogP4.63
Rot. Bonds8

About (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

(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 (PubChem CID 89337793) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89337793
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name(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
SMILESC=C1N(CCCN(C)CC)C(=O)[C@]2(C)Cc3c([nH]c4ccc(OCC)cc34)[C@@H](c3cccc(O)c3)N12
InChIInChI=1S/C29H36N4O3/c1-6-31(5)14-9-15-32-19(3)33-27(20-10-8-11-21(34)16-20)26-24(18-29(33,4)28(32)35)23-17-22(36-7-2)12-13-25(23)30-26/h8,10-13,16-17,27,30,34H,3,6-7,9,14-15,18H2,1-2,4-5H3/t27-,29+/m1/s1
InChIKeyGCDCDHABGAYTHM-PXJZQJOASA-N
XLogP4.63
TPSA72.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1N(CCCN(C)CC)C(=O)[C@]2(C)Cc3c([nH]c4ccc(OCC)cc34)[C@@H](c3cccc(O)c3)N12.
What is the InChIKey of (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?
The InChIKey is GCDCDHABGAYTHM-PXJZQJOASA-N. The full InChI is InChI=1S/C29H36N4O3/c1-6-31(5)14-9-15-32-19(3)33-27(20-10-8-11-21(34)16-20)26-24(18-29(33,4)28(32)35)23-17-22(36-7-2)12-13-25(23)30-26/h8,10-13,16-17,27,30,34H,3,6-7,9,14-15,18H2,1-2,4-5H3/t27-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 488.63 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89337793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).