N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H28N4O — CID 10173167

IUPACN-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc2nc(N3CC4CCC3CC4)ccc2c1)N1CCc2ccccc2C1
InChIInChI=1S/C26H28N4O/c31-26(29-14-13-19-3-1-2-4-21(19)17-29)27-22-8-11-24-20(15-22)7-12-25(28-24)30-16-18-5-9-23(30)10-6-18/h1-4,7-8,11-12,15,18,23H,5-6,9-10,13-14,16-17H2,(H,27,31)
InChIKeyFSRRRDVUGQMIBP-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.20
Rot. Bonds2

About N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 10173167) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID10173167
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC NameN-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(Nc1ccc2nc(N3CC4CCC3CC4)ccc2c1)N1CCc2ccccc2C1
InChIInChI=1S/C26H28N4O/c31-26(29-14-13-19-3-1-2-4-21(19)17-29)27-22-8-11-24-20(15-22)7-12-25(28-24)30-16-18-5-9-23(30)10-6-18/h1-4,7-8,11-12,15,18,23H,5-6,9-10,13-14,16-17H2,(H,27,31)
InChIKeyFSRRRDVUGQMIBP-UHFFFAOYSA-N
XLogP5.20
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 10173167) is N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(Nc1ccc2nc(N3CC4CCC3CC4)ccc2c1)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is FSRRRDVUGQMIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c31-26(29-14-13-19-3-1-2-4-21(19)17-29)27-22-8-11-24-20(15-22)7-12-25(28-24)30-16-18-5-9-23(30)10-6-18/h1-4,7-8,11-12,15,18,23H,5-6,9-10,13-14,16-17H2,(H,27,31).
What are the key properties of N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-azabicyclo[2.2.2]octan-2-yl)quinolin-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 10173167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).