[1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol

C45H49FN10O2 — CID 123293763

IUPAC[1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol
SMILESCc1cccc2c(C(O)C3CCN(c4nccnc4C4CN(c5ccc6cccc(F)c6n5)C4)CC3)cc(N3CC(c4nccnc4N4CCC(CO)CC4)C3)nc12
InChIInChI=1S/C45H49FN10O2/c1-28-4-2-6-34-35(22-38(52-39(28)34)56-25-33(26-56)42-44(49-16-14-48-42)53-18-10-29(27-57)11-19-53)43(58)31-12-20-54(21-13-31)45-41(47-15-17-50-45)32-23-55(24-32)37-9-8-30-5-3-7-36(46)40(30)51-37/h2-9,14-17,22,29,31-33,43,57-58H,10-13,18-21,23-27H2,1H3
InChIKeyNRNQTABDKISVSW-UHFFFAOYSA-N
MW780.95 g/mol
LogP6.18
Rot. Bonds9

About [1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol

[1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol (PubChem CID 123293763) has the molecular formula C45H49FN10O2 and a molecular weight of 780.95 g/mol. Its IUPAC name is [1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol.

Molecular Properties

Compound Name[1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol
PubChem CID123293763
Molecular FormulaC45H49FN10O2
Molecular Weight780.95 g/mol
Exact Mass780.40
IUPAC Name[1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol
SMILESCc1cccc2c(C(O)C3CCN(c4nccnc4C4CN(c5ccc6cccc(F)c6n5)C4)CC3)cc(N3CC(c4nccnc4N4CCC(CO)CC4)C3)nc12
InChIInChI=1S/C45H49FN10O2/c1-28-4-2-6-34-35(22-38(52-39(28)34)56-25-33(26-56)42-44(49-16-14-48-42)53-18-10-29(27-57)11-19-53)43(58)31-12-20-54(21-13-31)45-41(47-15-17-50-45)32-23-55(24-32)37-9-8-30-5-3-7-36(46)40(30)51-37/h2-9,14-17,22,29,31-33,43,57-58H,10-13,18-21,23-27H2,1H3
InChIKeyNRNQTABDKISVSW-UHFFFAOYSA-N
XLogP6.18
TPSA130.76 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.95
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol?
The IUPAC name of [1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol (CID 123293763) is [1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol.
What is the SMILES notation for [1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol?
The canonical SMILES for [1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol is Cc1cccc2c(C(O)C3CCN(c4nccnc4C4CN(c5ccc6cccc(F)c6n5)C4)CC3)cc(N3CC(c4nccnc4N4CCC(CO)CC4)C3)nc12.
What is the InChIKey of [1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol?
The InChIKey is NRNQTABDKISVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN10O2/c1-28-4-2-6-34-35(22-38(52-39(28)34)56-25-33(26-56)42-44(49-16-14-48-42)53-18-10-29(27-57)11-19-53)43(58)31-12-20-54(21-13-31)45-41(47-15-17-50-45)32-23-55(24-32)37-9-8-30-5-3-7-36(46)40(30)51-37/h2-9,14-17,22,29,31-33,43,57-58H,10-13,18-21,23-27H2,1H3.
What are the key properties of [1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol?
[1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol has a molecular weight of 780.95 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[1-(8-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]piperidin-4-yl]-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]pyrazin-2-yl]azetidin-1-yl]-8-methylquinolin-4-yl]methanol is sourced from PubChem (CID 123293763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).