(4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one

C25H29N3O2 — CID 11153911

IUPAC(4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one
SMILESO=C1C[C@@H](c2ccccc2)NCCCN(C(=O)/C=C/c2ccccc2)C/C=C/CN1
InChIInChI=1S/C25H29N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-17-9-19-28(18-8-7-16-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-8,10-15,23,26H,9,16-20H2,(H,27,29)/b8-7+,15-14+/t23-/m0/s1
InChIKeyCGANWRJSDPJQAZ-VAXZIIDASA-N
MW403.53 g/mol
LogP3.33
Rot. Bonds3

About (4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one

(4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one (PubChem CID 11153911) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one.

Molecular Properties

Compound Name(4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one
PubChem CID11153911
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name(4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one
SMILESO=C1C[C@@H](c2ccccc2)NCCCN(C(=O)/C=C/c2ccccc2)C/C=C/CN1
InChIInChI=1S/C25H29N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-17-9-19-28(18-8-7-16-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-8,10-15,23,26H,9,16-20H2,(H,27,29)/b8-7+,15-14+/t23-/m0/s1
InChIKeyCGANWRJSDPJQAZ-VAXZIIDASA-N
XLogP3.33
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one
CID 162873623
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CID 162864267
9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 163305485
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CID 163310756
4-phenyl-1,5-diazocan-2-one
CID 13048236
4-phenyl-1,5-diazecan-2-one
CID 101358017
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
4-[3-(4-hydroxyphenyl)prop-2-enoyl]-1,4-diazepan-2-one
CID 77066399
5-phenyl-1-[(E)-3-phenylprop-2-enoyl]pyrazolidin-3-one
CID 127256976
9-benzyl-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 162638422
(2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155918704
5-[4-[(E)-3-phenylprop-2-enoyl]piperazine-1-carbonyl]pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one?
The IUPAC name of (4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one (CID 11153911) is (4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one.
What is the SMILES notation for (4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one?
The canonical SMILES for (4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one is O=C1C[C@@H](c2ccccc2)NCCCN(C(=O)/C=C/c2ccccc2)C/C=C/CN1.
What is the InChIKey of (4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one?
The InChIKey is CGANWRJSDPJQAZ-VAXZIIDASA-N. The full InChI is InChI=1S/C25H29N3O2/c29-24-20-23(22-12-5-2-6-13-22)26-17-9-19-28(18-8-7-16-27-24)25(30)15-14-21-10-3-1-4-11-21/h1-8,10-15,23,26H,9,16-20H2,(H,27,29)/b8-7+,15-14+/t23-/m0/s1.
What are the key properties of (4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one?
(4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one has a molecular weight of 403.53 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11E)-4-phenyl-9-[(E)-3-phenylprop-2-enoyl]-1,5,9-triazacyclotridec-11-en-2-one is sourced from PubChem (CID 11153911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).