3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane

C34H46N4O2 — CID 143127010

IUPAC3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane
SMILESCC.CC(C)N(C)C.Cc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)cc1
InChIInChI=1S/C27H27N3O2.C5H13N.C2H6/c1-18-4-6-19(7-5-18)20-8-10-23-25(14-20)32-17-24(27(23)31)21-9-11-26(28-15-21)30-13-12-22(16-30)29(2)3;1-5(2)6(3)4;1-2/h4-11,14-15,17,22H,12-13,16H2,1-3H3;5H,1-4H3;1-2H3
InChIKeyUAGVNFHTYKWKCP-UHFFFAOYSA-N
MW542.77 g/mol
LogP6.95
Rot. Bonds5

About 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane

3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane (PubChem CID 143127010) has the molecular formula C34H46N4O2 and a molecular weight of 542.77 g/mol. Its IUPAC name is 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane.

Molecular Properties

Compound Name3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane
PubChem CID143127010
Molecular FormulaC34H46N4O2
Molecular Weight542.77 g/mol
Exact Mass542.36
IUPAC Name3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane
SMILESCC.CC(C)N(C)C.Cc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)cc1
InChIInChI=1S/C27H27N3O2.C5H13N.C2H6/c1-18-4-6-19(7-5-18)20-8-10-23-25(14-20)32-17-24(27(23)31)21-9-11-26(28-15-21)30-13-12-22(16-30)29(2)3;1-5(2)6(3)4;1-2/h4-11,14-15,17,22H,12-13,16H2,1-3H3;5H,1-4H3;1-2H3
InChIKeyUAGVNFHTYKWKCP-UHFFFAOYSA-N
XLogP6.95
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane?
The IUPAC name of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane (CID 143127010) is 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane.
What is the SMILES notation for 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane?
The canonical SMILES for 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane is CC.CC(C)N(C)C.Cc1ccc(-c2ccc3c(=O)c(-c4ccc(N5CCC(N(C)C)C5)nc4)coc3c2)cc1.
What is the InChIKey of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane?
The InChIKey is UAGVNFHTYKWKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2.C5H13N.C2H6/c1-18-4-6-19(7-5-18)20-8-10-23-25(14-20)32-17-24(27(23)31)21-9-11-26(28-15-21)30-13-12-22(16-30)29(2)3;1-5(2)6(3)4;1-2/h4-11,14-15,17,22H,12-13,16H2,1-3H3;5H,1-4H3;1-2H3.
What are the key properties of 3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane?
3-[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-(4-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane has a molecular weight of 542.77 g/mol, XLogP of 6.95, 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-methylphenyl)chromen-4-one;N,N-dimethylpropan-2-amine;ethane is sourced from PubChem (CID 143127010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).