N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide

C20H20BrN3O — CID 155559504

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(Br)ccc3n2c1
InChIInChI=1S/C20H20BrN3O/c21-16-2-4-19-14(9-16)1-3-17-10-15(11-24(17)19)20(25)22-18-12-23-7-5-13(18)6-8-23/h1-4,9-11,13,18H,5-8,12H2,(H,22,25)/t18-/m0/s1
InChIKeyUJOJGFPZDNLQRJ-SFHVURJKSA-N
MW398.30 g/mol
LogP3.68
Rot. Bonds2

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide (PubChem CID 155559504) has the molecular formula C20H20BrN3O and a molecular weight of 398.30 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide
PubChem CID155559504
Molecular FormulaC20H20BrN3O
Molecular Weight398.30 g/mol
Exact Mass397.08
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(Br)ccc3n2c1
InChIInChI=1S/C20H20BrN3O/c21-16-2-4-19-14(9-16)1-3-17-10-15(11-24(17)19)20(25)22-18-12-23-7-5-13(18)6-8-23/h1-4,9-11,13,18H,5-8,12H2,(H,22,25)/t18-/m0/s1
InChIKeyUJOJGFPZDNLQRJ-SFHVURJKSA-N
XLogP3.68
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide (CID 155559504) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(Br)ccc3n2c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide?
The InChIKey is UJOJGFPZDNLQRJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20BrN3O/c21-16-2-4-19-14(9-16)1-3-17-10-15(11-24(17)19)20(25)22-18-12-23-7-5-13(18)6-8-23/h1-4,9-11,13,18H,5-8,12H2,(H,22,25)/t18-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide has a molecular weight of 398.30 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-bromopyrrolo[1,2-a]quinoline-2-carboxamide is sourced from PubChem (CID 155559504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).