(15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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

C28H34N4O5 — CID 143528871

IUPAC(15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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
SMILESCCN(CCO)CCN1C(=O)N2C(Cc3cccc(O)c3)c3[nH]c4ccc(OC)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C28H34N4O5/c1-4-30(12-13-33)10-11-31-26(35)28(2)17-22-21-16-20(37-3)8-9-23(21)29-25(22)24(32(28)27(31)36)15-18-6-5-7-19(34)14-18/h5-9,14,16,24,29,33-34H,4,10-13,15,17H2,1-3H3/t24?,28-/m0/s1
InChIKeyAIGGRKKBCHLAHX-AZKKKJBWSA-N
MW506.60 g/mol
LogP3.06
Rot. Bonds9

About (15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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

(15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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 (PubChem CID 143528871) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is (15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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.

Molecular Properties

Compound Name(15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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
PubChem CID143528871
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name(15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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
SMILESCCN(CCO)CCN1C(=O)N2C(Cc3cccc(O)c3)c3[nH]c4ccc(OC)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C28H34N4O5/c1-4-30(12-13-33)10-11-31-26(35)28(2)17-22-21-16-20(37-3)8-9-23(21)29-25(22)24(32(28)27(31)36)15-18-6-5-7-19(34)14-18/h5-9,14,16,24,29,33-34H,4,10-13,15,17H2,1-3H3/t24?,28-/m0/s1
InChIKeyAIGGRKKBCHLAHX-AZKKKJBWSA-N
XLogP3.06
TPSA109.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 53.06
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)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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?
The IUPAC name of (15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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 143528871) is (15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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.
What is the SMILES notation for (15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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?
The canonical SMILES for (15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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 is CCN(CCO)CCN1C(=O)N2C(Cc3cccc(O)c3)c3[nH]c4ccc(OC)cc4c3C[C@@]2(C)C1=O.
What is the InChIKey of (15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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?
The InChIKey is AIGGRKKBCHLAHX-AZKKKJBWSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-4-30(12-13-33)10-11-31-26(35)28(2)17-22-21-16-20(37-3)8-9-23(21)29-25(22)24(32(28)27(31)36)15-18-6-5-7-19(34)14-18/h5-9,14,16,24,29,33-34H,4,10-13,15,17H2,1-3H3/t24?,28-/m0/s1.
What are the key properties of (15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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?
(15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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 has a molecular weight of 506.60 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-13-[2-[ethyl(2-hydroxyethyl)amino]ethyl]-10-[(3-hydroxyphenyl)methyl]-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 is sourced from PubChem (CID 143528871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).