1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

C25H28N4O2 — CID 175568711

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESO=C(NC1CCCc2cc(-c3ccnc4[nH]ccc34)ccc21)OC1CN2CCC1CC2
InChIInChI=1S/C25H28N4O2/c30-25(31-23-15-29-12-8-16(23)9-13-29)28-22-3-1-2-17-14-18(4-5-20(17)22)19-6-10-26-24-21(19)7-11-27-24/h4-7,10-11,14,16,22-23H,1-3,8-9,12-13,15H2,(H,26,27)(H,28,30)
InChIKeyWVASYHVJTASDNI-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.43
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (PubChem CID 175568711) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
PubChem CID175568711
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
SMILESO=C(NC1CCCc2cc(-c3ccnc4[nH]ccc34)ccc21)OC1CN2CCC1CC2
InChIInChI=1S/C25H28N4O2/c30-25(31-23-15-29-12-8-16(23)9-13-29)28-22-3-1-2-17-14-18(4-5-20(17)22)19-6-10-26-24-21(19)7-11-27-24/h4-7,10-11,14,16,22-23H,1-3,8-9,12-13,15H2,(H,26,27)(H,28,30)
InChIKeyWVASYHVJTASDNI-UHFFFAOYSA-N
XLogP4.43
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate (CID 175568711) is 1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is O=C(NC1CCCc2cc(-c3ccnc4[nH]ccc34)ccc21)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
The InChIKey is WVASYHVJTASDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c30-25(31-23-15-29-12-8-16(23)9-13-29)28-22-3-1-2-17-14-18(4-5-20(17)22)19-6-10-26-24-21(19)7-11-27-24/h4-7,10-11,14,16,22-23H,1-3,8-9,12-13,15H2,(H,26,27)(H,28,30).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate has a molecular weight of 416.53 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate is sourced from PubChem (CID 175568711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).