1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol

C23H26N8O — CID 59341935

IUPAC1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol
SMILESOC1CCN([C@H]2CCN(c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)C2)CC1
InChIInChI=1S/C23H26N8O/c32-19-6-10-29(11-7-19)18-5-9-30(15-18)21-13-25-22-23(26-21)31(28-27-22)14-16-3-4-20-17(12-16)2-1-8-24-20/h1-4,8,12-13,18-19,32H,5-7,9-11,14-15H2/t18-/m0/s1
InChIKeyCHAIOFADRNAYPV-SFHVURJKSA-N
MW430.52 g/mol
LogP1.85
Rot. Bonds4

About 1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol

1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol (PubChem CID 59341935) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol
PubChem CID59341935
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol
SMILESOC1CCN([C@H]2CCN(c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)C2)CC1
InChIInChI=1S/C23H26N8O/c32-19-6-10-29(11-7-19)18-5-9-30(15-18)21-13-25-22-23(26-21)31(28-27-22)14-16-3-4-20-17(12-16)2-1-8-24-20/h1-4,8,12-13,18-19,32H,5-7,9-11,14-15H2/t18-/m0/s1
InChIKeyCHAIOFADRNAYPV-SFHVURJKSA-N
XLogP1.85
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol?
The IUPAC name of 1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol (CID 59341935) is 1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol.
What is the SMILES notation for 1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol?
The canonical SMILES for 1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol is OC1CCN([C@H]2CCN(c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)C2)CC1.
What is the InChIKey of 1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol?
The InChIKey is CHAIOFADRNAYPV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N8O/c32-19-6-10-29(11-7-19)18-5-9-30(15-18)21-13-25-22-23(26-21)31(28-27-22)14-16-3-4-20-17(12-16)2-1-8-24-20/h1-4,8,12-13,18-19,32H,5-7,9-11,14-15H2/t18-/m0/s1.
What are the key properties of 1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol?
1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol has a molecular weight of 430.52 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrrolidin-3-yl]piperidin-4-ol is sourced from PubChem (CID 59341935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).