18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione

C28H31N3O3 — CID 166563800

IUPAC18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione
SMILESCC1(C)CCCN2CN(C(c3ccccc3)c3ccccc3CC1)n1ccc(=O)c(O)c1C2=O
InChIInChI=1S/C28H31N3O3/c1-28(2)15-8-17-29-19-31(30-18-14-23(32)26(33)25(30)27(29)34)24(21-10-4-3-5-11-21)22-12-7-6-9-20(22)13-16-28/h3-7,9-12,14,18,24,33H,8,13,15-17,19H2,1-2H3
InChIKeyZZGWIVZAKYPPSI-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.45
Rot. Bonds1

About 18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione

18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione (PubChem CID 166563800) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione.

Molecular Properties

Compound Name18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione
PubChem CID166563800
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione
SMILESCC1(C)CCCN2CN(C(c3ccccc3)c3ccccc3CC1)n1ccc(=O)c(O)c1C2=O
InChIInChI=1S/C28H31N3O3/c1-28(2)15-8-17-29-19-31(30-18-14-23(32)26(33)25(30)27(29)34)24(21-10-4-3-5-11-21)22-12-7-6-9-20(22)13-16-28/h3-7,9-12,14,18,24,33H,8,13,15-17,19H2,1-2H3
InChIKeyZZGWIVZAKYPPSI-UHFFFAOYSA-N
XLogP4.45
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione?
The IUPAC name of 18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione (CID 166563800) is 18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione.
What is the SMILES notation for 18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione?
The canonical SMILES for 18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione is CC1(C)CCCN2CN(C(c3ccccc3)c3ccccc3CC1)n1ccc(=O)c(O)c1C2=O.
What is the InChIKey of 18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione?
The InChIKey is ZZGWIVZAKYPPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-28(2)15-8-17-29-19-31(30-18-14-23(32)26(33)25(30)27(29)34)24(21-10-4-3-5-11-21)22-12-7-6-9-20(22)13-16-28/h3-7,9-12,14,18,24,33H,8,13,15-17,19H2,1-2H3.
What are the key properties of 18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione?
18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione has a molecular weight of 457.57 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hydroxy-11,11-dimethyl-2-phenyl-1,15,22-triazatetracyclo[13.7.1.03,8.017,22]tricosa-3,5,7,17,20-pentaene-16,19-dione is sourced from PubChem (CID 166563800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).