(E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine

C28H36ClN5O — CID 163223330

IUPAC(E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine
SMILESCCC/C=C(/N=C(\C1=C(C)CN(c2cncc3cccc(Cl)c23)CC1)N1CC2CCC(C1)N2)OC
InChIInChI=1S/C28H36ClN5O/c1-4-5-9-26(35-3)32-28(34-17-21-10-11-22(18-34)31-21)23-12-13-33(16-19(23)2)25-15-30-14-20-7-6-8-24(29)27(20)25/h6-9,14-15,21-22,31H,4-5,10-13,16-18H2,1-3H3/b26-9-,32-28+
InChIKeyCILKOTCGTFFTKL-NMUKBDNASA-N
MW494.08 g/mol
LogP5.54
Rot. Bonds6

About (E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine

(E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine (PubChem CID 163223330) has the molecular formula C28H36ClN5O and a molecular weight of 494.08 g/mol. Its IUPAC name is (E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine.

Molecular Properties

Compound Name(E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine
PubChem CID163223330
Molecular FormulaC28H36ClN5O
Molecular Weight494.08 g/mol
Exact Mass493.26
IUPAC Name(E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine
SMILESCCC/C=C(/N=C(\C1=C(C)CN(c2cncc3cccc(Cl)c23)CC1)N1CC2CCC(C1)N2)OC
InChIInChI=1S/C28H36ClN5O/c1-4-5-9-26(35-3)32-28(34-17-21-10-11-22(18-34)31-21)23-12-13-33(16-19(23)2)25-15-30-14-20-7-6-8-24(29)27(20)25/h6-9,14-15,21-22,31H,4-5,10-13,16-18H2,1-3H3/b26-9-,32-28+
InChIKeyCILKOTCGTFFTKL-NMUKBDNASA-N
XLogP5.54
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.08
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine?
The IUPAC name of (E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine (CID 163223330) is (E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine.
What is the SMILES notation for (E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine?
The canonical SMILES for (E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine is CCC/C=C(/N=C(\C1=C(C)CN(c2cncc3cccc(Cl)c23)CC1)N1CC2CCC(C1)N2)OC.
What is the InChIKey of (E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine?
The InChIKey is CILKOTCGTFFTKL-NMUKBDNASA-N. The full InChI is InChI=1S/C28H36ClN5O/c1-4-5-9-26(35-3)32-28(34-17-21-10-11-22(18-34)31-21)23-12-13-33(16-19(23)2)25-15-30-14-20-7-6-8-24(29)27(20)25/h6-9,14-15,21-22,31H,4-5,10-13,16-18H2,1-3H3/b26-9-,32-28+.
What are the key properties of (E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine?
(E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine has a molecular weight of 494.08 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[1-(5-chloroisoquinolin-4-yl)-5-methyl-3,6-dihydro-2H-pyridin-4-yl]-1-(3,8-diazabicyclo[3.2.1]octan-3-yl)-N-[(Z)-1-methoxypent-1-enyl]methanimine is sourced from PubChem (CID 163223330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).