3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene

C28H39N3O3 — CID 143127003

IUPAC3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene
SMILESCC.CC=C(C)C.COc1ccc2c(=O)c(-c3ccc(N4CCC(N(C)C)C4)nc3)coc2c1
InChIInChI=1S/C21H23N3O3.C5H10.C2H6/c1-23(2)15-8-9-24(12-15)20-7-4-14(11-22-20)18-13-27-19-10-16(26-3)5-6-17(19)21(18)25;1-4-5(2)3;1-2/h4-7,10-11,13,15H,8-9,12H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyLLZIZHBUSGLQNA-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.00
Rot. Bonds4

About 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene

3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene (PubChem CID 143127003) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene.

Molecular Properties

Compound Name3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene
PubChem CID143127003
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene
SMILESCC.CC=C(C)C.COc1ccc2c(=O)c(-c3ccc(N4CCC(N(C)C)C4)nc3)coc2c1
InChIInChI=1S/C21H23N3O3.C5H10.C2H6/c1-23(2)15-8-9-24(12-15)20-7-4-14(11-22-20)18-13-27-19-10-16(26-3)5-6-17(19)21(18)25;1-4-5(2)3;1-2/h4-7,10-11,13,15H,8-9,12H2,1-3H3;4H,1-3H3;1-2H3
InChIKeyLLZIZHBUSGLQNA-UHFFFAOYSA-N
XLogP6.00
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene with MolForge

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Related Compounds

3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane
CID 143127010
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] pyrrolidine-1-carboxylate
CID 71664359
3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxychromen-4-one
CID 162818894
7-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 40899939
3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
CID 86618198
7-methoxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162847847
1-(5-bromo-2-pyridinyl)-N,N-dimethylpyrrolidin-3-amine;ethane
CID 143127002
7-[2-(3-cyclopropylmorpholin-4-yl)-2-oxoethoxy]-3-(4-methoxyphenyl)chromen-4-one
CID 166201379
6-(4-chlorophenyl)-2-[6-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]phthalazin-1-one
CID 11640865
3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 13467712
7-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-(4-hydroxyphenyl)chromen-4-one
CID 163137067

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene?
The IUPAC name of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene (CID 143127003) is 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene.
What is the SMILES notation for 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene?
The canonical SMILES for 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene is CC.CC=C(C)C.COc1ccc2c(=O)c(-c3ccc(N4CCC(N(C)C)C4)nc3)coc2c1.
What is the InChIKey of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene?
The InChIKey is LLZIZHBUSGLQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.C5H10.C2H6/c1-23(2)15-8-9-24(12-15)20-7-4-14(11-22-20)18-13-27-19-10-16(26-3)5-6-17(19)21(18)25;1-4-5(2)3;1-2/h4-7,10-11,13,15H,8-9,12H2,1-3H3;4H,1-3H3;1-2H3.
What are the key properties of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene?
3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene has a molecular weight of 465.64 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxychromen-4-one;ethane;2-methylbut-2-ene is sourced from PubChem (CID 143127003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).