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

C25H31N3O2 — CID 155562225

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide
SMILESCCC(CC)Oc1ccc2c(ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn32)c1
InChIInChI=1S/C25H31N3O2/c1-3-21(4-2)30-22-7-8-24-18(14-22)5-6-20-13-19(15-28(20)24)25(29)26-23-16-27-11-9-17(23)10-12-27/h5-8,13-15,17,21,23H,3-4,9-12,16H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyBCVGWXWJAWRNQP-QHCPKHFHSA-N
MW405.54 g/mol
LogP4.48
Rot. Bonds6

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide (PubChem CID 155562225) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide
PubChem CID155562225
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide
SMILESCCC(CC)Oc1ccc2c(ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn32)c1
InChIInChI=1S/C25H31N3O2/c1-3-21(4-2)30-22-7-8-24-18(14-22)5-6-20-13-19(15-28(20)24)25(29)26-23-16-27-11-9-17(23)10-12-27/h5-8,13-15,17,21,23H,3-4,9-12,16H2,1-2H3,(H,26,29)/t23-/m0/s1
InChIKeyBCVGWXWJAWRNQP-QHCPKHFHSA-N
XLogP4.48
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[(4-fluorophenyl)methoxy]pyrrolo[1,2-a]quinoline-2-carboxamide
CID 155513565
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pyrrolidin-1-ylpyrrolo[1,2-a]quinoline-2-carboxamide
CID 155532652
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pyridin-4-ylpyrrolo[1,2-a]quinoline-2-carboxamide
CID 155512318
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-propoxybenzamide
CID 5136899
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(3-methylphenyl)indolizine-2-carboxamide
CID 141360952
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-tert-butylphenyl)indolizine-2-carboxamide
CID 127032420
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-bromoindolizine-6-carboxamide
CID 10172247
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxynaphthalene-2-carboxamide
CID 10150574
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methylquinoline-6-carboxamide
CID 58932940
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-chloroindolizine-2-carboxamide
CID 86272491
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide (CID 155562225) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide is CCC(CC)Oc1ccc2c(ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)cn32)c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide?
The InChIKey is BCVGWXWJAWRNQP-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-21(4-2)30-22-7-8-24-18(14-22)5-6-20-13-19(15-28(20)24)25(29)26-23-16-27-11-9-17(23)10-12-27/h5-8,13-15,17,21,23H,3-4,9-12,16H2,1-2H3,(H,26,29)/t23-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 4.48, 6 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-pentan-3-yloxypyrrolo[1,2-a]quinoline-2-carboxamide is sourced from PubChem (CID 155562225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).