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

C27H27N3O2 — CID 155566540

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(OCc4ccccc4)ccc3n2c1
InChIInChI=1S/C27H27N3O2/c31-27(28-25-17-29-12-10-20(25)11-13-29)22-14-23-7-6-21-15-24(8-9-26(21)30(23)16-22)32-18-19-4-2-1-3-5-19/h1-9,14-16,20,25H,10-13,17-18H2,(H,28,31)/t25-/m0/s1
InChIKeyUIQUWHZSSLFUBH-VWLOTQADSA-N
MW425.53 g/mol
LogP4.50
Rot. Bonds5

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide (PubChem CID 155566540) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide
PubChem CID155566540
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide
SMILESO=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(OCc4ccccc4)ccc3n2c1
InChIInChI=1S/C27H27N3O2/c31-27(28-25-17-29-12-10-20(25)11-13-29)22-14-23-7-6-21-15-24(8-9-26(21)30(23)16-22)32-18-19-4-2-1-3-5-19/h1-9,14-16,20,25H,10-13,17-18H2,(H,28,31)/t25-/m0/s1
InChIKeyUIQUWHZSSLFUBH-VWLOTQADSA-N
XLogP4.50
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.50
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-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide (CID 155566540) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide is O=C(N[C@H]1CN2CCC1CC2)c1cc2ccc3cc(OCc4ccccc4)ccc3n2c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide?
The InChIKey is UIQUWHZSSLFUBH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-27(28-25-17-29-12-10-20(25)11-13-29)22-14-23-7-6-21-15-24(8-9-26(21)30(23)16-22)32-18-19-4-2-1-3-5-19/h1-9,14-16,20,25H,10-13,17-18H2,(H,28,31)/t25-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.50, 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-phenylmethoxypyrrolo[1,2-a]quinoline-2-carboxamide is sourced from PubChem (CID 155566540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).