N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine

C18H22ClN3 — CID 53317751

IUPACN-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(N[C@H]3CCCN4CCCC[C@H]34)ccnc2c1
InChIInChI=1S/C18H22ClN3/c19-13-6-7-14-15(8-9-20-17(14)12-13)21-16-4-3-11-22-10-2-1-5-18(16)22/h6-9,12,16,18H,1-5,10-11H2,(H,20,21)/t16-,18+/m0/s1
InChIKeyZCTQEMFFXSEHMQ-FUHWJXTLSA-N
MW315.85 g/mol
LogP4.32
Rot. Bonds2

About N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine

N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine (PubChem CID 53317751) has the molecular formula C18H22ClN3 and a molecular weight of 315.85 g/mol. Its IUPAC name is N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine
PubChem CID53317751
Molecular FormulaC18H22ClN3
Molecular Weight315.85 g/mol
Exact Mass315.15
IUPAC NameN-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(N[C@H]3CCCN4CCCC[C@H]34)ccnc2c1
InChIInChI=1S/C18H22ClN3/c19-13-6-7-14-15(8-9-20-17(14)12-13)21-16-4-3-11-22-10-2-1-5-18(16)22/h6-9,12,16,18H,1-5,10-11H2,(H,20,21)/t16-,18+/m0/s1
InChIKeyZCTQEMFFXSEHMQ-FUHWJXTLSA-N
XLogP4.32
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.85
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine (CID 53317751) is N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine is Clc1ccc2c(N[C@H]3CCCN4CCCC[C@H]34)ccnc2c1.
What is the InChIKey of N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine?
The InChIKey is ZCTQEMFFXSEHMQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H22ClN3/c19-13-6-7-14-15(8-9-20-17(14)12-13)21-16-4-3-11-22-10-2-1-5-18(16)22/h6-9,12,16,18H,1-5,10-11H2,(H,20,21)/t16-,18+/m0/s1.
What are the key properties of N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine?
N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine has a molecular weight of 315.85 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 53317751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).