4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C25H23ClN4O3 — CID 76646899

IUPAC4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESC#CCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Cl)cc4c3CC2(C)C1=O
InChIInChI=1S/C25H23ClN4O3/c1-3-9-27-10-11-29-23(32)25(2)14-19-18-13-16(26)7-8-20(18)28-21(19)22(30(25)24(29)33)15-5-4-6-17(31)12-15/h1,4-8,12-13,22,27-28,31H,9-11,14H2,2H3
InChIKeyAEPMERIVRDRXJI-UHFFFAOYSA-N
MW462.94 g/mol
LogP3.42
Rot. Bonds5

About 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)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 76646899) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)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 Name4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID76646899
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Name4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESC#CCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Cl)cc4c3CC2(C)C1=O
InChIInChI=1S/C25H23ClN4O3/c1-3-9-27-10-11-29-23(32)25(2)14-19-18-13-16(26)7-8-20(18)28-21(19)22(30(25)24(29)33)15-5-4-6-17(31)12-15/h1,4-8,12-13,22,27-28,31H,9-11,14H2,2H3
InChIKeyAEPMERIVRDRXJI-UHFFFAOYSA-N
XLogP3.42
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.94
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)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 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 76646899) is 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)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 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)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 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)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#CCNCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Cl)cc4c3CC2(C)C1=O.
What is the InChIKey of 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)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 AEPMERIVRDRXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-3-9-27-10-11-29-23(32)25(2)14-19-18-13-16(26)7-8-20(18)28-21(19)22(30(25)24(29)33)15-5-4-6-17(31)12-15/h1,4-8,12-13,22,27-28,31H,9-11,14H2,2H3.
What are the key properties of 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)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 462.94 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)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 76646899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).