3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide

C24H27N3O4 — CID 38530405

IUPAC3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)NCc3ccc(N4CCCC4)nc3)c(=O)oc2c1
InChIInChI=1S/C24H27N3O4/c1-16-19-7-6-18(30-2)13-21(19)31-24(29)20(16)8-10-23(28)26-15-17-5-9-22(25-14-17)27-11-3-4-12-27/h5-7,9,13-14H,3-4,8,10-12,15H2,1-2H3,(H,26,28)
InChIKeyBNYLVDJQQMSLDB-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.35
Rot. Bonds7

About 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide

3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide (PubChem CID 38530405) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
PubChem CID38530405
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
SMILESCOc1ccc2c(C)c(CCC(=O)NCc3ccc(N4CCCC4)nc3)c(=O)oc2c1
InChIInChI=1S/C24H27N3O4/c1-16-19-7-6-18(30-2)13-21(19)31-24(29)20(16)8-10-23(28)26-15-17-5-9-22(25-14-17)27-11-3-4-12-27/h5-7,9,13-14H,3-4,8,10-12,15H2,1-2H3,(H,26,28)
InChIKeyBNYLVDJQQMSLDB-UHFFFAOYSA-N
XLogP3.35
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide?
The IUPAC name of 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide (CID 38530405) is 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide.
What is the SMILES notation for 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide?
The canonical SMILES for 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide is COc1ccc2c(C)c(CCC(=O)NCc3ccc(N4CCCC4)nc3)c(=O)oc2c1.
What is the InChIKey of 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide?
The InChIKey is BNYLVDJQQMSLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16-19-7-6-18(30-2)13-21(19)31-24(29)20(16)8-10-23(28)26-15-17-5-9-22(25-14-17)27-11-3-4-12-27/h5-7,9,13-14H,3-4,8,10-12,15H2,1-2H3,(H,26,28).
What are the key properties of 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide?
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide has a molecular weight of 421.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide is sourced from PubChem (CID 38530405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).