3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one

C28H29N3O3 — CID 11547011

IUPAC3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one
SMILESCOc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)c(C)c1
InChIInChI=1S/C28H29N3O3/c1-18-13-22(33-4)7-9-23(18)19-5-8-24-26(14-19)34-17-25(28(24)32)20-6-10-27(29-15-20)31-12-11-21(16-31)30(2)3/h5-10,13-15,17,21H,11-12,16H2,1-4H3
InChIKeyIWTJRMXHBXEEPY-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.98
Rot. Bonds5

About 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one

3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one (PubChem CID 11547011) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one
PubChem CID11547011
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one
SMILESCOc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)c(C)c1
InChIInChI=1S/C28H29N3O3/c1-18-13-22(33-4)7-9-23(18)19-5-8-24-26(14-19)34-17-25(28(24)32)20-6-10-27(29-15-20)31-12-11-21(16-31)30(2)3/h5-10,13-15,17,21H,11-12,16H2,1-4H3
InChIKeyIWTJRMXHBXEEPY-UHFFFAOYSA-N
XLogP4.98
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one?
The IUPAC name of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one (CID 11547011) is 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one.
What is the SMILES notation for 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one?
The canonical SMILES for 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one is COc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)c(C)c1.
What is the InChIKey of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one?
The InChIKey is IWTJRMXHBXEEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-18-13-22(33-4)7-9-23(18)19-5-8-24-26(14-19)34-17-25(28(24)32)20-6-10-27(29-15-20)31-12-11-21(16-31)30(2)3/h5-10,13-15,17,21H,11-12,16H2,1-4H3.
What are the key properties of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one?
3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methoxy-2-methylphenyl)chromen-4-one has a molecular weight of 455.56 g/mol, XLogP of 4.98, 5 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-(4-methoxy-2-methylphenyl)chromen-4-one is sourced from PubChem (CID 11547011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).