1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one

C27H29N3O3 — CID 71241953

IUPAC1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(CN3CCCCC3=O)cc2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C27H29N3O3/c1-18(22-15-26(31)29-16-22)33-25-14-21(13-24-23(25)5-4-11-28-24)20-9-7-19(8-10-20)17-30-12-3-2-6-27(30)32/h4-5,7-11,13-14,18,22H,2-3,6,12,15-17H2,1H3,(H,29,31)/t18-,22-/m1/s1
InChIKeyYMONIRJSSYFYAT-XMSQKQJNSA-N
MW443.55 g/mol
LogP4.32
Rot. Bonds6

About 1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one

1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one (PubChem CID 71241953) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one
PubChem CID71241953
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one
SMILESC[C@@H](Oc1cc(-c2ccc(CN3CCCCC3=O)cc2)cc2ncccc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C27H29N3O3/c1-18(22-15-26(31)29-16-22)33-25-14-21(13-24-23(25)5-4-11-28-24)20-9-7-19(8-10-20)17-30-12-3-2-6-27(30)32/h4-5,7-11,13-14,18,22H,2-3,6,12,15-17H2,1H3,(H,29,31)/t18-,22-/m1/s1
InChIKeyYMONIRJSSYFYAT-XMSQKQJNSA-N
XLogP4.32
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one?
The IUPAC name of 1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one (CID 71241953) is 1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one?
The canonical SMILES for 1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one is C[C@@H](Oc1cc(-c2ccc(CN3CCCCC3=O)cc2)cc2ncccc12)[C@H]1CNC(=O)C1.
What is the InChIKey of 1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one?
The InChIKey is YMONIRJSSYFYAT-XMSQKQJNSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18(22-15-26(31)29-16-22)33-25-14-21(13-24-23(25)5-4-11-28-24)20-9-7-19(8-10-20)17-30-12-3-2-6-27(30)32/h4-5,7-11,13-14,18,22H,2-3,6,12,15-17H2,1H3,(H,29,31)/t18-,22-/m1/s1.
What are the key properties of 1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one?
1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one has a molecular weight of 443.55 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]quinolin-7-yl]phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 71241953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).