[(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone

C30H50N2O3 — CID 70259365

IUPAC[(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone
SMILESCCCOC1CCCC(C2CCCC=C2[C@@H]2CNC[C@H]2C(=O)N2CCOC[C@@H]2C2CCCCC2)C1
InChIInChI=1S/C30H50N2O3/c1-2-16-35-24-12-8-11-23(18-24)25-13-6-7-14-26(25)27-19-31-20-28(27)30(33)32-15-17-34-21-29(32)22-9-4-3-5-10-22/h14,22-25,27-29,31H,2-13,15-21H2,1H3/t23?,24?,25?,27-,28+,29+/m0/s1
InChIKeyXOILFYGOODDOCN-FSLQRMCRSA-N
MW486.74 g/mol
LogP5.34
Rot. Bonds7

About [(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone

[(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone (PubChem CID 70259365) has the molecular formula C30H50N2O3 and a molecular weight of 486.74 g/mol. Its IUPAC name is [(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone
PubChem CID70259365
Molecular FormulaC30H50N2O3
Molecular Weight486.74 g/mol
Exact Mass486.38
IUPAC Name[(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone
SMILESCCCOC1CCCC(C2CCCC=C2[C@@H]2CNC[C@H]2C(=O)N2CCOC[C@@H]2C2CCCCC2)C1
InChIInChI=1S/C30H50N2O3/c1-2-16-35-24-12-8-11-23(18-24)25-13-6-7-14-26(25)27-19-31-20-28(27)30(33)32-15-17-34-21-29(32)22-9-4-3-5-10-22/h14,22-25,27-29,31H,2-13,15-21H2,1H3/t23?,24?,25?,27-,28+,29+/m0/s1
InChIKeyXOILFYGOODDOCN-FSLQRMCRSA-N
XLogP5.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone with MolForge

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Related Compounds

[(3S,4R)-4-[2-[(Z)-but-2-en-2-yl]-1-methylcyclohexa-2,4-dien-1-yl]pyrrolidin-3-yl]-[(3S)-3-(1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]methanone
CID 143821642

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone?
The IUPAC name of [(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone (CID 70259365) is [(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone?
The canonical SMILES for [(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone is CCCOC1CCCC(C2CCCC=C2[C@@H]2CNC[C@H]2C(=O)N2CCOC[C@@H]2C2CCCCC2)C1.
What is the InChIKey of [(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone?
The InChIKey is XOILFYGOODDOCN-FSLQRMCRSA-N. The full InChI is InChI=1S/C30H50N2O3/c1-2-16-35-24-12-8-11-23(18-24)25-13-6-7-14-26(25)27-19-31-20-28(27)30(33)32-15-17-34-21-29(32)22-9-4-3-5-10-22/h14,22-25,27-29,31H,2-13,15-21H2,1H3/t23?,24?,25?,27-,28+,29+/m0/s1.
What are the key properties of [(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone?
[(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone has a molecular weight of 486.74 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyclohexylmorpholin-4-yl]-[(3S,4R)-4-[6-(3-propoxycyclohexyl)cyclohexen-1-yl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 70259365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).