(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one

C22H27N5O2 — CID 129005063

IUPAC(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CNCc2ccc3ncccc3c2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H27N5O2/c1-26-15-19(14-25-26)22-18(11-21(28)27(22)8-9-29-2)13-23-12-16-5-6-20-17(10-16)4-3-7-24-20/h3-7,10,14-15,18,22-23H,8-9,11-13H2,1-2H3/t18-,22+/m0/s1
InChIKeyAUKWVZHDRVWBCG-PGRDOPGGSA-N
MW393.49 g/mol
LogP2.29
Rot. Bonds8

About (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one

(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one (PubChem CID 129005063) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one
PubChem CID129005063
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@@H](CNCc2ccc3ncccc3c2)[C@@H]1c1cnn(C)c1
InChIInChI=1S/C22H27N5O2/c1-26-15-19(14-25-26)22-18(11-21(28)27(22)8-9-29-2)13-23-12-16-5-6-20-17(10-16)4-3-7-24-20/h3-7,10,14-15,18,22-23H,8-9,11-13H2,1-2H3/t18-,22+/m0/s1
InChIKeyAUKWVZHDRVWBCG-PGRDOPGGSA-N
XLogP2.29
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(3-methyl-2-pyridinyl)methylamino]methyl]pyrrolidin-2-one
CID 128967265
(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[[(5-methylsulfanylthiophen-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 100763551
2-methoxy-N-[[(2R,3S)-1-(2-methoxyethyl)-5-oxo-2-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 167756958
6-[[(2R,3S)-1-(2-methoxyethyl)-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidin-3-yl]methylamino]pyrazine-2-carboxamide
CID 128990875
(4S,5R)-4-[[[(1S,6R,7R)-8,8-dimethyl-7-bicyclo[4.2.0]octanyl]amino]methyl]-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129338636
(4S,5R)-1-tert-butyl-4-[[(6-fluoroquinolin-8-yl)methylamino]methyl]-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 128992688
(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005018
(4S,5R)-4-[(1-benzofuran-2-ylmethylamino)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1-(2-methoxyethyl)pyrrolidin-2-one
CID 129005014
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]methyl]pyrrolidin-2-one
CID 128991014
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(4-piperidin-1-ylphenyl)methylamino]methyl]pyrrolidin-2-one
CID 129003849
(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-1-methyl-4-(quinolin-6-ylmethylamino)pyrrolidin-2-one
CID 129003834
(4S,5R)-1-methyl-5-(1-methylpyrazol-4-yl)-4-[[(5-propan-2-yl-1,3-thiazol-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 129005175

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one?
The IUPAC name of (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one (CID 129005063) is (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one is COCCN1C(=O)C[C@@H](CNCc2ccc3ncccc3c2)[C@@H]1c1cnn(C)c1.
What is the InChIKey of (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one?
The InChIKey is AUKWVZHDRVWBCG-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-26-15-19(14-25-26)22-18(11-21(28)27(22)8-9-29-2)13-23-12-16-5-6-20-17(10-16)4-3-7-24-20/h3-7,10,14-15,18,22-23H,8-9,11-13H2,1-2H3/t18-,22+/m0/s1.
What are the key properties of (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one?
(4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one has a molecular weight of 393.49 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-4-[(quinolin-6-ylmethylamino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 129005063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).