2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline

C26H29N5 — CID 70208063

IUPAC2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline
SMILESc1ccc2nc(N3CCN(C4CCC(c5c[nH]c6ncccc56)CC4)CC3)ccc2c1
InChIInChI=1S/C26H29N5/c1-2-6-24-20(4-1)9-12-25(29-24)31-16-14-30(15-17-31)21-10-7-19(8-11-21)23-18-28-26-22(23)5-3-13-27-26/h1-6,9,12-13,18-19,21H,7-8,10-11,14-17H2,(H,27,28)
InChIKeyROXFPYRHGGJCCL-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.96
Rot. Bonds3

About 2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline

2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline (PubChem CID 70208063) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline
PubChem CID70208063
Molecular FormulaC26H29N5
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC Name2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline
SMILESc1ccc2nc(N3CCN(C4CCC(c5c[nH]c6ncccc56)CC4)CC3)ccc2c1
InChIInChI=1S/C26H29N5/c1-2-6-24-20(4-1)9-12-25(29-24)31-16-14-30(15-17-31)21-10-7-19(8-11-21)23-18-28-26-22(23)5-3-13-27-26/h1-6,9,12-13,18-19,21H,7-8,10-11,14-17H2,(H,27,28)
InChIKeyROXFPYRHGGJCCL-UHFFFAOYSA-N
XLogP4.96
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The IUPAC name of 2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline (CID 70208063) is 2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The canonical SMILES for 2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline is c1ccc2nc(N3CCN(C4CCC(c5c[nH]c6ncccc56)CC4)CC3)ccc2c1.
What is the InChIKey of 2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
The InChIKey is ROXFPYRHGGJCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5/c1-2-6-24-20(4-1)9-12-25(29-24)31-16-14-30(15-17-31)21-10-7-19(8-11-21)23-18-28-26-22(23)5-3-13-27-26/h1-6,9,12-13,18-19,21H,7-8,10-11,14-17H2,(H,27,28).
What are the key properties of 2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline?
2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline has a molecular weight of 411.55 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)cyclohexyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 70208063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).