(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine

C23H28N2O — CID 134974124

IUPAC(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine
SMILESCOC[C@@H]1CCCN1/N=C/c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C23H28N2O/c1-26-17-23-3-2-14-25(23)24-16-22-15-20-9-8-18-4-6-19(7-5-18)10-12-21(22)13-11-20/h4-7,11,13,15-16,23H,2-3,8-10,12,14,17H2,1H3/b24-16+/t23-/m0/s1
InChIKeyWCILDYNPVAGCPZ-JECJHWOISA-N
MW348.49 g/mol
LogP4.02
Rot. Bonds4

About (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine

(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine (PubChem CID 134974124) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine
PubChem CID134974124
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine
SMILESCOC[C@@H]1CCCN1/N=C/c1cc2ccc1CCc1ccc(cc1)CC2
InChIInChI=1S/C23H28N2O/c1-26-17-23-3-2-14-25(23)24-16-22-15-20-9-8-18-4-6-19(7-5-18)10-12-21(22)13-11-20/h4-7,11,13,15-16,23H,2-3,8-10,12,14,17H2,1H3/b24-16+/t23-/m0/s1
InChIKeyWCILDYNPVAGCPZ-JECJHWOISA-N
XLogP4.02
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine?
The IUPAC name of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine (CID 134974124) is (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine.
What is the SMILES notation for (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine?
The canonical SMILES for (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine is COC[C@@H]1CCCN1/N=C/c1cc2ccc1CCc1ccc(cc1)CC2.
What is the InChIKey of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine?
The InChIKey is WCILDYNPVAGCPZ-JECJHWOISA-N. The full InChI is InChI=1S/C23H28N2O/c1-26-17-23-3-2-14-25(23)24-16-22-15-20-9-8-18-4-6-19(7-5-18)10-12-21(22)13-11-20/h4-7,11,13,15-16,23H,2-3,8-10,12,14,17H2,1H3/b24-16+/t23-/m0/s1.
What are the key properties of (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine?
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine has a molecular weight of 348.49 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)methanimine is sourced from PubChem (CID 134974124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).