(3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one

C25H39NO3 — CID 134846930

IUPAC(3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one
SMILESCC[C@@H]1CCCNC(=O)[C@H](C)[C@@H](OCc2ccc(OC)cc2)C=C[C@H](C)CCC1
InChIInChI=1S/C25H39NO3/c1-5-21-9-6-8-19(2)11-16-24(20(3)25(27)26-17-7-10-21)29-18-22-12-14-23(28-4)15-13-22/h11-16,19-21,24H,5-10,17-18H2,1-4H3,(H,26,27)/t19-,20-,21+,24+/m1/s1
InChIKeyOOSDQVYHJLWALQ-YOEKFXIASA-N
MW401.59 g/mol
LogP5.52
Rot. Bonds5

About (3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one

(3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one (PubChem CID 134846930) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is (3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one.

Molecular Properties

Compound Name(3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one
PubChem CID134846930
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name(3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one
SMILESCC[C@@H]1CCCNC(=O)[C@H](C)[C@@H](OCc2ccc(OC)cc2)C=C[C@H](C)CCC1
InChIInChI=1S/C25H39NO3/c1-5-21-9-6-8-19(2)11-16-24(20(3)25(27)26-17-7-10-21)29-18-22-12-14-23(28-4)15-13-22/h11-16,19-21,24H,5-10,17-18H2,1-4H3,(H,26,27)/t19-,20-,21+,24+/m1/s1
InChIKeyOOSDQVYHJLWALQ-YOEKFXIASA-N
XLogP5.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one?
The IUPAC name of (3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one (CID 134846930) is (3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one.
What is the SMILES notation for (3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one?
The canonical SMILES for (3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one is CC[C@@H]1CCCNC(=O)[C@H](C)[C@@H](OCc2ccc(OC)cc2)C=C[C@H](C)CCC1.
What is the InChIKey of (3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one?
The InChIKey is OOSDQVYHJLWALQ-YOEKFXIASA-N. The full InChI is InChI=1S/C25H39NO3/c1-5-21-9-6-8-19(2)11-16-24(20(3)25(27)26-17-7-10-21)29-18-22-12-14-23(28-4)15-13-22/h11-16,19-21,24H,5-10,17-18H2,1-4H3,(H,26,27)/t19-,20-,21+,24+/m1/s1.
What are the key properties of (3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one?
(3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one has a molecular weight of 401.59 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,7R,11S)-11-ethyl-4-[(4-methoxyphenyl)methoxy]-3,7-dimethyl-1-azacyclotetradec-5-en-2-one is sourced from PubChem (CID 134846930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).