13-[2-(azetidin-1-yl)ethyl]-4-chloro-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

C25H25ClN4O3 — CID 68943114

IUPAC13-[2-(azetidin-1-yl)ethyl]-4-chloro-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
SMILESCC12Cc3c([nH]c4ccc(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCC1)C2=O
InChIInChI=1S/C25H25ClN4O3/c1-25-14-19-18-13-16(26)6-7-20(18)27-21(19)22(15-4-2-5-17(31)12-15)30(25)24(33)29(23(25)32)11-10-28-8-3-9-28/h2,4-7,12-13,22,27,31H,3,8-11,14H2,1H3
InChIKeyOEJAECBQVHSEQH-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.90
Rot. Bonds4

About 13-[2-(azetidin-1-yl)ethyl]-4-chloro-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

13-[2-(azetidin-1-yl)ethyl]-4-chloro-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 (PubChem CID 68943114) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 13-[2-(azetidin-1-yl)ethyl]-4-chloro-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.

Molecular Properties

Compound Name13-[2-(azetidin-1-yl)ethyl]-4-chloro-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
PubChem CID68943114
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name13-[2-(azetidin-1-yl)ethyl]-4-chloro-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
SMILESCC12Cc3c([nH]c4ccc(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCC1)C2=O
InChIInChI=1S/C25H25ClN4O3/c1-25-14-19-18-13-16(26)6-7-20(18)27-21(19)22(15-4-2-5-17(31)12-15)30(25)24(33)29(23(25)32)11-10-28-8-3-9-28/h2,4-7,12-13,22,27,31H,3,8-11,14H2,1H3
InChIKeyOEJAECBQVHSEQH-UHFFFAOYSA-N
XLogP3.90
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-[2-(azetidin-1-yl)ethyl]-4-chloro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2-(azetidin-1-yl)ethyl]-4-chloro-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?
The IUPAC name of 13-[2-(azetidin-1-yl)ethyl]-4-chloro-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 68943114) is 13-[2-(azetidin-1-yl)ethyl]-4-chloro-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.
What is the SMILES notation for 13-[2-(azetidin-1-yl)ethyl]-4-chloro-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?
The canonical SMILES for 13-[2-(azetidin-1-yl)ethyl]-4-chloro-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 is CC12Cc3c([nH]c4ccc(Cl)cc34)C(c3cccc(O)c3)N1C(=O)N(CCN1CCC1)C2=O.
What is the InChIKey of 13-[2-(azetidin-1-yl)ethyl]-4-chloro-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?
The InChIKey is OEJAECBQVHSEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-25-14-19-18-13-16(26)6-7-20(18)27-21(19)22(15-4-2-5-17(31)12-15)30(25)24(33)29(23(25)32)11-10-28-8-3-9-28/h2,4-7,12-13,22,27,31H,3,8-11,14H2,1H3.
What are the key properties of 13-[2-(azetidin-1-yl)ethyl]-4-chloro-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?
13-[2-(azetidin-1-yl)ethyl]-4-chloro-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 has a molecular weight of 464.95 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-(azetidin-1-yl)ethyl]-4-chloro-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 is sourced from PubChem (CID 68943114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).