4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline

C23H26N6 — CID 177173294

IUPAC4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline
SMILESc1ccc2c(N3C[C@@H]4CN[C@@H]4C3)cc(-c3ccc(N4CCNCC4)nc3)nc2c1
InChIInChI=1S/C23H26N6/c1-2-4-19-18(3-1)22(29-14-17-13-25-21(17)15-29)11-20(27-19)16-5-6-23(26-12-16)28-9-7-24-8-10-28/h1-6,11-12,17,21,24-25H,7-10,13-15H2/t17-,21+/m0/s1
InChIKeyVJCVYRXPNALXQT-LAUBAEHRSA-N
MW386.50 g/mol
LogP2.11
Rot. Bonds3

About 4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline

4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline (PubChem CID 177173294) has the molecular formula C23H26N6 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline.

Molecular Properties

Compound Name4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline
PubChem CID177173294
Molecular FormulaC23H26N6
Molecular Weight386.50 g/mol
Exact Mass386.22
IUPAC Name4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline
SMILESc1ccc2c(N3C[C@@H]4CN[C@@H]4C3)cc(-c3ccc(N4CCNCC4)nc3)nc2c1
InChIInChI=1S/C23H26N6/c1-2-4-19-18(3-1)22(29-14-17-13-25-21(17)15-29)11-20(27-19)16-5-6-23(26-12-16)28-9-7-24-8-10-28/h1-6,11-12,17,21,24-25H,7-10,13-15H2/t17-,21+/m0/s1
InChIKeyVJCVYRXPNALXQT-LAUBAEHRSA-N
XLogP2.11
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline?
The IUPAC name of 4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline (CID 177173294) is 4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline.
What is the SMILES notation for 4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline?
The canonical SMILES for 4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline is c1ccc2c(N3C[C@@H]4CN[C@@H]4C3)cc(-c3ccc(N4CCNCC4)nc3)nc2c1.
What is the InChIKey of 4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline?
The InChIKey is VJCVYRXPNALXQT-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H26N6/c1-2-4-19-18(3-1)22(29-14-17-13-25-21(17)15-29)11-20(27-19)16-5-6-23(26-12-16)28-9-7-24-8-10-28/h1-6,11-12,17,21,24-25H,7-10,13-15H2/t17-,21+/m0/s1.
What are the key properties of 4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline?
4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline has a molecular weight of 386.50 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-(6-piperazin-1-yl-3-pyridinyl)quinoline is sourced from PubChem (CID 177173294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).