(4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one

C25H31N3O4 — CID 162864267

IUPAC(4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one
SMILESO=C1C[C@@H](c2ccc(O)cc2)NCCCN(C(=O)C=Cc2ccc(O)cc2)CCCCN1
InChIInChI=1S/C25H31N3O4/c29-21-9-4-19(5-10-21)6-13-25(32)28-16-2-1-14-27-24(31)18-23(26-15-3-17-28)20-7-11-22(30)12-8-20/h4-13,23,26,29-30H,1-3,14-18H2,(H,27,31)/t23-/m0/s1
InChIKeyAPTGQAOJVZBXPO-QHCPKHFHSA-N
MW437.54 g/mol
LogP2.96
Rot. Bonds3

About (4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one

(4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one (PubChem CID 162864267) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one.

Molecular Properties

Compound Name(4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one
PubChem CID162864267
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one
SMILESO=C1C[C@@H](c2ccc(O)cc2)NCCCN(C(=O)C=Cc2ccc(O)cc2)CCCCN1
InChIInChI=1S/C25H31N3O4/c29-21-9-4-19(5-10-21)6-13-25(32)28-16-2-1-14-27-24(31)18-23(26-15-3-17-28)20-7-11-22(30)12-8-20/h4-13,23,26,29-30H,1-3,14-18H2,(H,27,31)/t23-/m0/s1
InChIKeyAPTGQAOJVZBXPO-QHCPKHFHSA-N
XLogP2.96
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one?
The IUPAC name of (4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one (CID 162864267) is (4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one.
What is the SMILES notation for (4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one?
The canonical SMILES for (4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one is O=C1C[C@@H](c2ccc(O)cc2)NCCCN(C(=O)C=Cc2ccc(O)cc2)CCCCN1.
What is the InChIKey of (4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one?
The InChIKey is APTGQAOJVZBXPO-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O4/c29-21-9-4-19(5-10-21)6-13-25(32)28-16-2-1-14-27-24(31)18-23(26-15-3-17-28)20-7-11-22(30)12-8-20/h4-13,23,26,29-30H,1-3,14-18H2,(H,27,31)/t23-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one?
(4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one has a molecular weight of 437.54 g/mol, XLogP of 2.96, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxyphenyl)-9-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,5,9-triazacyclotridecan-2-one is sourced from PubChem (CID 162864267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).