(Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine

C31H41N3O — CID 163223224

IUPAC(Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine
SMILESCC/C=C(/N=C\C1=C(C)CN(c2cccc3cccc(CC)c23)CC1)OCC12CCCN1CCC2
InChIInChI=1S/C31H41N3O/c1-4-10-29(35-23-31-16-8-18-34(31)19-9-17-31)32-21-27-15-20-33(22-24(27)3)28-14-7-13-26-12-6-11-25(5-2)30(26)28/h6-7,10-14,21H,4-5,8-9,15-20,22-23H2,1-3H3/b29-10-,32-21-
InChIKeyKDOOXLWLBUKMSI-GGAQDARUSA-N
MW471.69 g/mol
LogP6.90
Rot. Bonds8

About (Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine

(Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine (PubChem CID 163223224) has the molecular formula C31H41N3O and a molecular weight of 471.69 g/mol. Its IUPAC name is (Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine.

Molecular Properties

Compound Name(Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine
PubChem CID163223224
Molecular FormulaC31H41N3O
Molecular Weight471.69 g/mol
Exact Mass471.32
IUPAC Name(Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine
SMILESCC/C=C(/N=C\C1=C(C)CN(c2cccc3cccc(CC)c23)CC1)OCC12CCCN1CCC2
InChIInChI=1S/C31H41N3O/c1-4-10-29(35-23-31-16-8-18-34(31)19-9-17-31)32-21-27-15-20-33(22-24(27)3)28-14-7-13-26-12-6-11-25(5-2)30(26)28/h6-7,10-14,21H,4-5,8-9,15-20,22-23H2,1-3H3/b29-10-,32-21-
InChIKeyKDOOXLWLBUKMSI-GGAQDARUSA-N
XLogP6.90
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine?
The IUPAC name of (Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine (CID 163223224) is (Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine.
What is the SMILES notation for (Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine?
The canonical SMILES for (Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine is CC/C=C(/N=C\C1=C(C)CN(c2cccc3cccc(CC)c23)CC1)OCC12CCCN1CCC2.
What is the InChIKey of (Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine?
The InChIKey is KDOOXLWLBUKMSI-GGAQDARUSA-N. The full InChI is InChI=1S/C31H41N3O/c1-4-10-29(35-23-31-16-8-18-34(31)19-9-17-31)32-21-27-15-20-33(22-24(27)3)28-14-7-13-26-12-6-11-25(5-2)30(26)28/h6-7,10-14,21H,4-5,8-9,15-20,22-23H2,1-3H3/b29-10-,32-21-.
What are the key properties of (Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine?
(Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine has a molecular weight of 471.69 g/mol, XLogP of 6.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[1-(8-ethylnaphthalen-1-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-N-[(Z)-1-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)but-1-enyl]methanimine is sourced from PubChem (CID 163223224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).