(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one

C23H25ClN4O3 — CID 42431491

IUPAC(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one
SMILESCc1ccn2cc(CN3C(=O)CC[C@H]3CCNCc3cc4c(cc3Cl)OCO4)nc2c1
InChIInChI=1S/C23H25ClN4O3/c1-15-5-7-27-12-17(26-22(27)8-15)13-28-18(2-3-23(28)29)4-6-25-11-16-9-20-21(10-19(16)24)31-14-30-20/h5,7-10,12,18,25H,2-4,6,11,13-14H2,1H3/t18-/m0/s1
InChIKeyUCBSNDRCKQXINL-SFHVURJKSA-N
MW440.93 g/mol
LogP3.70
Rot. Bonds7

About (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one

(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one (PubChem CID 42431491) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one
PubChem CID42431491
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one
SMILESCc1ccn2cc(CN3C(=O)CC[C@H]3CCNCc3cc4c(cc3Cl)OCO4)nc2c1
InChIInChI=1S/C23H25ClN4O3/c1-15-5-7-27-12-17(26-22(27)8-15)13-28-18(2-3-23(28)29)4-6-25-11-16-9-20-21(10-19(16)24)31-14-30-20/h5,7-10,12,18,25H,2-4,6,11,13-14H2,1H3/t18-/m0/s1
InChIKeyUCBSNDRCKQXINL-SFHVURJKSA-N
XLogP3.70
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one (CID 42431491) is (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one is Cc1ccn2cc(CN3C(=O)CC[C@H]3CCNCc3cc4c(cc3Cl)OCO4)nc2c1.
What is the InChIKey of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is UCBSNDRCKQXINL-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-15-5-7-27-12-17(26-22(27)8-15)13-28-18(2-3-23(28)29)4-6-25-11-16-9-20-21(10-19(16)24)31-14-30-20/h5,7-10,12,18,25H,2-4,6,11,13-14H2,1H3/t18-/m0/s1.
What are the key properties of (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one?
(5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 440.93 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[2-[(6-chloro-1,3-benzodioxol-5-yl)methylamino]ethyl]-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 42431491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).