pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone

C30H30N4OS — CID 57394197

IUPACpyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
SMILESO=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCCC1
InChIInChI=1S/C30H30N4OS/c35-30(34-15-1-2-16-34)25-10-8-22(9-11-25)28(27-7-3-5-24-6-4-14-31-29(24)27)23-12-17-33(18-13-23)19-26-20-36-21-32-26/h3-11,14,20-21H,1-2,12-13,15-19H2
InChIKeyCNYAJGPNURAWNB-UHFFFAOYSA-N
MW494.66 g/mol
LogP6.03
Rot. Bonds5

About pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone

pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone (PubChem CID 57394197) has the molecular formula C30H30N4OS and a molecular weight of 494.66 g/mol. Its IUPAC name is pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
PubChem CID57394197
Molecular FormulaC30H30N4OS
Molecular Weight494.66 g/mol
Exact Mass494.21
IUPAC Namepyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone
SMILESO=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCCC1
InChIInChI=1S/C30H30N4OS/c35-30(34-15-1-2-16-34)25-10-8-22(9-11-25)28(27-7-3-5-24-6-4-14-31-29(24)27)23-12-17-33(18-13-23)19-26-20-36-21-32-26/h3-11,14,20-21H,1-2,12-13,15-19H2
InChIKeyCNYAJGPNURAWNB-UHFFFAOYSA-N
XLogP6.03
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
The IUPAC name of pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone (CID 57394197) is pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone is O=C(c1ccc(C(=C2CCN(Cc3cscn3)CC2)c2cccc3cccnc23)cc1)N1CCCC1.
What is the InChIKey of pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
The InChIKey is CNYAJGPNURAWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4OS/c35-30(34-15-1-2-16-34)25-10-8-22(9-11-25)28(27-7-3-5-24-6-4-14-31-29(24)27)23-12-17-33(18-13-23)19-26-20-36-21-32-26/h3-11,14,20-21H,1-2,12-13,15-19H2.
What are the key properties of pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone?
pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone has a molecular weight of 494.66 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[4-[quinolin-8-yl-[1-(1,3-thiazol-4-ylmethyl)piperidin-4-ylidene]methyl]phenyl]methanone is sourced from PubChem (CID 57394197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).