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

C26H27ClN4O4 — CID 68941938

IUPAC4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C2=O
InChIInChI=1S/C26H27ClN4O4/c1-26-15-20-19-14-17(27)5-6-21(19)28-22(20)23(16-3-2-4-18(32)13-16)31(26)25(34)30(24(26)33)8-7-29-9-11-35-12-10-29/h2-6,13-14,23,28,32H,7-12,15H2,1H3
InChIKeySUMZAKXAIPDBEO-UHFFFAOYSA-N
MW494.98 g/mol
LogP3.53
Rot. Bonds4

About 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68941938) has the molecular formula C26H27ClN4O4 and a molecular weight of 494.98 g/mol. Its IUPAC name is 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68941938
Molecular FormulaC26H27ClN4O4
Molecular Weight494.98 g/mol
Exact Mass494.17
IUPAC Name4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-(2-morpholin-4-ylethyl)-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(CCN1CCOCC1)C2=O
InChIInChI=1S/C26H27ClN4O4/c1-26-15-20-19-14-17(27)5-6-21(19)28-22(20)23(16-3-2-4-18(32)13-16)31(26)25(34)30(24(26)33)8-7-29-9-11-35-12-10-29/h2-6,13-14,23,28,32H,7-12,15H2,1H3
InChIKeySUMZAKXAIPDBEO-UHFFFAOYSA-N
XLogP3.53
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68941938) is 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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(CCN1CCOCC1)C2=O.
What is the InChIKey of 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-(2-morpholin-4-ylethyl)-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 SUMZAKXAIPDBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4/c1-26-15-20-19-14-17(27)5-6-21(19)28-22(20)23(16-3-2-4-18(32)13-16)31(26)25(34)30(24(26)33)8-7-29-9-11-35-12-10-29/h2-6,13-14,23,28,32H,7-12,15H2,1H3.
What are the key properties of 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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 494.98 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10-(3-hydroxyphenyl)-15-methyl-13-(2-morpholin-4-ylethyl)-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 68941938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).