3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one

C20H23N3O3 — CID 141376420

IUPAC3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
SMILESCOc1cccc(C2Cc3ccc(N4CCN[C@@H](C)C4)cc3OC2=O)n1
InChIInChI=1S/C20H23N3O3/c1-13-12-23(9-8-21-13)15-7-6-14-10-16(20(24)26-18(14)11-15)17-4-3-5-19(22-17)25-2/h3-7,11,13,16,21H,8-10,12H2,1-2H3/t13-,16?/m0/s1
InChIKeyVDTWSQOAAPYOKO-KNVGNIICSA-N
MW353.42 g/mol
LogP2.13
Rot. Bonds3

About 3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one

3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one (PubChem CID 141376420) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
PubChem CID141376420
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
SMILESCOc1cccc(C2Cc3ccc(N4CCN[C@@H](C)C4)cc3OC2=O)n1
InChIInChI=1S/C20H23N3O3/c1-13-12-23(9-8-21-13)15-7-6-14-10-16(20(24)26-18(14)11-15)17-4-3-5-19(22-17)25-2/h3-7,11,13,16,21H,8-10,12H2,1-2H3/t13-,16?/m0/s1
InChIKeyVDTWSQOAAPYOKO-KNVGNIICSA-N
XLogP2.13
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
CID 141376630
3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride
CID 141376481
7-(1,4-diazepan-1-yl)-3-pyrazolo[1,5-a]pyridin-2-yl-3,4-dihydrochromen-2-one
CID 141376538
3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376612
3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376524
4,6-dimethoxy-2-[(3S)-3-methylpiperazin-1-yl]pyrimidine
CID 96913861
7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-indolizin-2-yl-3,4-dihydrochromen-2-one
CID 141376632
(3R)-1-[(6-methoxy-2-pyridinyl)methyl]-3-methylpiperazine
CID 104975727
1-(1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64924040
3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376463
3-(3,5-dimethoxyphenyl)-7-(3-methylpiperazin-1-yl)chromen-2-one
CID 123141054
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine
CID 64926368

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one (CID 141376420) is 3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one is COc1cccc(C2Cc3ccc(N4CCN[C@@H](C)C4)cc3OC2=O)n1.
What is the InChIKey of 3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one?
The InChIKey is VDTWSQOAAPYOKO-KNVGNIICSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13-12-23(9-8-21-13)15-7-6-14-10-16(20(24)26-18(14)11-15)17-4-3-5-19(22-17)25-2/h3-7,11,13,16,21H,8-10,12H2,1-2H3/t13-,16?/m0/s1.
What are the key properties of 3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one?
3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one has a molecular weight of 353.42 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).