N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide

C27H26FN3O2 — CID 155513565

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(OCc4ccc(F)cc4)ccc3n2c1
InChIInChI=1S/C27H26FN3O2/c28-22-4-1-18(2-5-22)17-33-24-7-8-26-20(14-24)3-6-23-13-21(15-31(23)26)27(32)29-25-16-30-11-9-19(25)10-12-30/h1-8,13-15,19,25H,9-12,16-17H2,(H,29,32)/t25-/m0/s1
InChIKeyGIPODIVZRDKWMQ-VWLOTQADSA-N
MW443.52 g/mol
LogP4.63
Rot. Bonds5

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide (PubChem CID 155513565) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide
PubChem CID155513565
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(OCc4ccc(F)cc4)ccc3n2c1
InChIInChI=1S/C27H26FN3O2/c28-22-4-1-18(2-5-22)17-33-24-7-8-26-20(14-24)3-6-23-13-21(15-31(23)26)27(32)29-25-16-30-11-9-19(25)10-12-30/h1-8,13-15,19,25H,9-12,16-17H2,(H,29,32)/t25-/m0/s1
InChIKeyGIPODIVZRDKWMQ-VWLOTQADSA-N
XLogP4.63
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide (CID 155513565) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(OCc4ccc(F)cc4)ccc3n2c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide?
The InChIKey is GIPODIVZRDKWMQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26FN3O2/c28-22-4-1-18(2-5-22)17-33-24-7-8-26-20(14-24)3-6-23-13-21(15-31(23)26)27(32)29-25-16-30-11-9-19(25)10-12-30/h1-8,13-15,19,25H,9-12,16-17H2,(H,29,32)/t25-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide has a molecular weight of 443.52 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide is sourced from PubChem (CID 155513565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).