6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one

C21H28N2O2 — CID 50983259

IUPAC6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCC[C@H]3CN3CCCC3)c2cc1C
InChIInChI=1S/C21H28N2O2/c1-15-10-19-17(12-21(24)25-20(19)11-16(15)2)13-23-9-5-6-18(23)14-22-7-3-4-8-22/h10-12,18H,3-9,13-14H2,1-2H3/t18-/m0/s1
InChIKeyGVSDJSTYTKFMMG-SFHVURJKSA-N
MW340.47 g/mol
LogP3.47
Rot. Bonds4

About 6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one

6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one (PubChem CID 50983259) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
PubChem CID50983259
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCC[C@H]3CN3CCCC3)c2cc1C
InChIInChI=1S/C21H28N2O2/c1-15-10-19-17(12-21(24)25-20(19)11-16(15)2)13-23-9-5-6-18(23)14-22-7-3-4-8-22/h10-12,18H,3-9,13-14H2,1-2H3/t18-/m0/s1
InChIKeyGVSDJSTYTKFMMG-SFHVURJKSA-N
XLogP3.47
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696
4-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one
CID 47810477
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
4-[[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 9435003
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
CID 87022018
7-ethyl-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-2-one
CID 110880993
8-[[2-(2-hydroxyethyl)piperidin-1-yl]methyl]-[1,3]dioxolo[4,5-g]chromen-6-one
CID 3335950
6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 36900963
6,7-dimethyl-4-[[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one
CID 50969547
6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71881985
methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 42893227

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one (CID 50983259) is 6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3CCC[C@H]3CN3CCCC3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one?
The InChIKey is GVSDJSTYTKFMMG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-15-10-19-17(12-21(24)25-20(19)11-16(15)2)13-23-9-5-6-18(23)14-22-7-3-4-8-22/h10-12,18H,3-9,13-14H2,1-2H3/t18-/m0/s1.
What are the key properties of 6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one?
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one has a molecular weight of 340.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 50983259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).