(13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one

C25H31N3O3 — CID 45270056

IUPAC(13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one
SMILESO=C1CCN[C@@H](c2ccc(O)cc2)CCCN(C(=O)/C=C\c2ccccc2)CCCN1
InChIInChI=1S/C25H31N3O3/c29-22-12-10-21(11-13-22)23-8-4-18-28(19-5-16-27-24(30)15-17-26-23)25(31)14-9-20-6-2-1-3-7-20/h1-3,6-7,9-14,23,26,29H,4-5,8,15-19H2,(H,27,30)/b14-9-/t23-/m1/s1
InChIKeyFNQWNUZPKXBSFN-MGSLXVHVSA-N
MW421.54 g/mol
LogP3.26
Rot. Bonds3

About (13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one

(13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one (PubChem CID 45270056) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Name(13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one
PubChem CID45270056
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one
SMILESO=C1CCN[C@@H](c2ccc(O)cc2)CCCN(C(=O)/C=C\c2ccccc2)CCCN1
InChIInChI=1S/C25H31N3O3/c29-22-12-10-21(11-13-22)23-8-4-18-28(19-5-16-27-24(30)15-17-26-23)25(31)14-9-20-6-2-1-3-7-20/h1-3,6-7,9-14,23,26,29H,4-5,8,15-19H2,(H,27,30)/b14-9-/t23-/m1/s1
InChIKeyFNQWNUZPKXBSFN-MGSLXVHVSA-N
XLogP3.26
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of (13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one (CID 45270056) is (13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for (13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for (13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one is O=C1CCN[C@@H](c2ccc(O)cc2)CCCN(C(=O)/C=C\c2ccccc2)CCCN1.
What is the InChIKey of (13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one?
The InChIKey is FNQWNUZPKXBSFN-MGSLXVHVSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-22-12-10-21(11-13-22)23-8-4-18-28(19-5-16-27-24(30)15-17-26-23)25(31)14-9-20-6-2-1-3-7-20/h1-3,6-7,9-14,23,26,29H,4-5,8,15-19H2,(H,27,30)/b14-9-/t23-/m1/s1.
What are the key properties of (13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one?
(13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one has a molecular weight of 421.54 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-(4-hydroxyphenyl)-9-[(Z)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 45270056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).