2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol

C26H31ClN4O — CID 44568581

IUPAC2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol
SMILESOc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C26H31ClN4O/c27-20-7-9-22-23(10-11-29-24(22)14-20)30-21-8-6-19(26(32)15-21)17-28-16-18-4-3-13-31-12-2-1-5-25(18)31/h6-11,14-15,18,25,28,32H,1-5,12-13,16-17H2,(H,29,30)/t18-,25+/m0/s1
InChIKeyGLKGRDKANRBKOB-AVRWGWEMSA-N
MW451.01 g/mol
LogP5.69
Rot. Bonds6

About 2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol

2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol (PubChem CID 44568581) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is 2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol.

Molecular Properties

Compound Name2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol
PubChem CID44568581
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol
SMILESOc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C26H31ClN4O/c27-20-7-9-22-23(10-11-29-24(22)14-20)30-21-8-6-19(26(32)15-21)17-28-16-18-4-3-13-31-12-2-1-5-25(18)31/h6-11,14-15,18,25,28,32H,1-5,12-13,16-17H2,(H,29,30)/t18-,25+/m0/s1
InChIKeyGLKGRDKANRBKOB-AVRWGWEMSA-N
XLogP5.69
TPSA60.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol?
The IUPAC name of 2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol (CID 44568581) is 2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol.
What is the SMILES notation for 2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol?
The canonical SMILES for 2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol is Oc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1CNC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of 2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol?
The InChIKey is GLKGRDKANRBKOB-AVRWGWEMSA-N. The full InChI is InChI=1S/C26H31ClN4O/c27-20-7-9-22-23(10-11-29-24(22)14-20)30-21-8-6-19(26(32)15-21)17-28-16-18-4-3-13-31-12-2-1-5-25(18)31/h6-11,14-15,18,25,28,32H,1-5,12-13,16-17H2,(H,29,30)/t18-,25+/m0/s1.
What are the key properties of 2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol?
2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol has a molecular weight of 451.01 g/mol, XLogP of 5.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylamino]methyl]-5-[(7-chloroquinolin-4-yl)amino]phenol is sourced from PubChem (CID 44568581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).