(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

C29H36N4O5 — CID 143528713

IUPAC(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
SMILESCCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCN(CC)CCO)C(=O)N1C3Cc1cccc(O)c1
InChIInChI=1S/C29H36N4O5/c1-4-31(13-14-34)11-12-32-27(36)29(3)18-23-22-17-21(38-5-2)9-10-24(22)30-26(23)25(33(29)28(32)37)16-19-7-6-8-20(35)15-19/h6-10,15,17,25,30,34-35H,4-5,11-14,16,18H2,1-3H3/t25?,29-/m0/s1
InChIKeyJMNJZTROZANMBM-QFCCLOIZSA-N
MW520.63 g/mol
LogP3.45
Rot. Bonds10

About (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

(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 (PubChem CID 143528713) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143528713
Molecular FormulaC29H36N4O5
Molecular Weight520.63 g/mol
Exact Mass520.27
IUPAC Name(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
SMILESCCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCN(CC)CCO)C(=O)N1C3Cc1cccc(O)c1
InChIInChI=1S/C29H36N4O5/c1-4-31(13-14-34)11-12-32-27(36)29(3)18-23-22-17-21(38-5-2)9-10-24(22)30-26(23)25(33(29)28(32)37)16-19-7-6-8-20(35)15-19/h6-10,15,17,25,30,34-35H,4-5,11-14,16,18H2,1-3H3/t25?,29-/m0/s1
InChIKeyJMNJZTROZANMBM-QFCCLOIZSA-N
XLogP3.45
TPSA109.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCN(CC)CCO)C(=O)N1C3Cc1cccc(O)c1.
What is the InChIKey of (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?
The InChIKey is JMNJZTROZANMBM-QFCCLOIZSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-4-31(13-14-34)11-12-32-27(36)29(3)18-23-22-17-21(38-5-2)9-10-24(22)30-26(23)25(33(29)28(32)37)16-19-7-6-8-20(35)15-19/h6-10,15,17,25,30,34-35H,4-5,11-14,16,18H2,1-3H3/t25?,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.63 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143528713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).