N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine

C27H35N3O — CID 22941958

IUPACN-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/CNC3CCOCC3)n2)cc1
InChIInChI=1S/C27H35N3O/c1-22-9-11-23(12-10-22)26(13-19-30-17-2-3-18-30)27-8-4-6-25(29-27)7-5-16-28-24-14-20-31-21-15-24/h4-13,24,28H,2-3,14-21H2,1H3/b7-5+,26-13+
InChIKeyYQGXHEJHLWZDLA-ZMSVTBESSA-N
MW417.60 g/mol
LogP4.70
Rot. Bonds8

About N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine

N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine (PubChem CID 22941958) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine.

Molecular Properties

Compound NameN-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine
PubChem CID22941958
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC NameN-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine
SMILESCc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/CNC3CCOCC3)n2)cc1
InChIInChI=1S/C27H35N3O/c1-22-9-11-23(12-10-22)26(13-19-30-17-2-3-18-30)27-8-4-6-25(29-27)7-5-16-28-24-14-20-31-21-15-24/h4-13,24,28H,2-3,14-21H2,1H3/b7-5+,26-13+
InChIKeyYQGXHEJHLWZDLA-ZMSVTBESSA-N
XLogP4.70
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine?
The IUPAC name of N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine (CID 22941958) is N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine.
What is the SMILES notation for N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine?
The canonical SMILES for N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine is Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/CNC3CCOCC3)n2)cc1.
What is the InChIKey of N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine?
The InChIKey is YQGXHEJHLWZDLA-ZMSVTBESSA-N. The full InChI is InChI=1S/C27H35N3O/c1-22-9-11-23(12-10-22)26(13-19-30-17-2-3-18-30)27-8-4-6-25(29-27)7-5-16-28-24-14-20-31-21-15-24/h4-13,24,28H,2-3,14-21H2,1H3/b7-5+,26-13+.
What are the key properties of N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine?
N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine has a molecular weight of 417.60 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine is sourced from PubChem (CID 22941958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).