(4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one

C16H21N3O2 — CID 124843968

IUPAC(4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one
SMILESCOCCN1C[C@@H](Cc2ccnc3c2ccn3C)CC1=O
InChIInChI=1S/C16H21N3O2/c1-18-6-4-14-13(3-5-17-16(14)18)9-12-10-15(20)19(11-12)7-8-21-2/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyFLHBVVBXOBRFNK-LBPRGKRZSA-N
MW287.36 g/mol
LogP1.61
Rot. Bonds5

About (4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one

(4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one (PubChem CID 124843968) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one
PubChem CID124843968
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one
SMILESCOCCN1C[C@@H](Cc2ccnc3c2ccn3C)CC1=O
InChIInChI=1S/C16H21N3O2/c1-18-6-4-14-13(3-5-17-16(14)18)9-12-10-15(20)19(11-12)7-8-21-2/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1
InChIKeyFLHBVVBXOBRFNK-LBPRGKRZSA-N
XLogP1.61
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one (CID 124843968) is (4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one is COCCN1C[C@@H](Cc2ccnc3c2ccn3C)CC1=O.
What is the InChIKey of (4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one?
The InChIKey is FLHBVVBXOBRFNK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-18-6-4-14-13(3-5-17-16(14)18)9-12-10-15(20)19(11-12)7-8-21-2/h3-6,12H,7-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one?
(4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one has a molecular weight of 287.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(2-methoxyethyl)-4-[(1-methylpyrrolo[2,3-b]pyridin-4-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 124843968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).