(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol

C26H26N4O — CID 135163599

IUPAC(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol
SMILESC=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(-c3c[nH]c4ncccc34)cc12
InChIInChI=1S/C26H26N4O/c1-2-16-15-30-11-8-17(16)13-24(30)25(31)19-7-10-27-23-6-5-18(12-21(19)23)22-14-29-26-20(22)4-3-9-28-26/h2-7,9-10,12,14,16-17,24-25,31H,1,8,11,13,15H2,(H,28,29)/t16?,17?,24?,25-/m1/s1
InChIKeyMEOUPMOIPDCJAL-SPBIILDVSA-N
MW410.52 g/mol
LogP4.71
Rot. Bonds4

About (R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol

(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol (PubChem CID 135163599) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is (R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol.

Molecular Properties

Compound Name(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol
PubChem CID135163599
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol
SMILESC=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(-c3c[nH]c4ncccc34)cc12
InChIInChI=1S/C26H26N4O/c1-2-16-15-30-11-8-17(16)13-24(30)25(31)19-7-10-27-23-6-5-18(12-21(19)23)22-14-29-26-20(22)4-3-9-28-26/h2-7,9-10,12,14,16-17,24-25,31H,1,8,11,13,15H2,(H,28,29)/t16?,17?,24?,25-/m1/s1
InChIKeyMEOUPMOIPDCJAL-SPBIILDVSA-N
XLogP4.71
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol?
The IUPAC name of (R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol (CID 135163599) is (R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol.
What is the SMILES notation for (R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol?
The canonical SMILES for (R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol is C=CC1CN2CCC1CC2[C@H](O)c1ccnc2ccc(-c3c[nH]c4ncccc34)cc12.
What is the InChIKey of (R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol?
The InChIKey is MEOUPMOIPDCJAL-SPBIILDVSA-N. The full InChI is InChI=1S/C26H26N4O/c1-2-16-15-30-11-8-17(16)13-24(30)25(31)19-7-10-27-23-6-5-18(12-21(19)23)22-14-29-26-20(22)4-3-9-28-26/h2-7,9-10,12,14,16-17,24-25,31H,1,8,11,13,15H2,(H,28,29)/t16?,17?,24?,25-/m1/s1.
What are the key properties of (R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol?
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol has a molecular weight of 410.52 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinolin-4-yl]methanol is sourced from PubChem (CID 135163599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).