1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

C37H39N5O3 — CID 22105984

IUPAC1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESC=CCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCc3cccnc3)c2)c2cccnc21
InChIInChI=1S/C37H39N5O3/c1-6-7-20-42-35-31(17-11-19-39-35)32(27-13-8-14-28(21-27)45-23-26-12-10-18-38-22-26)34(36(42)43)41-37(44)40-33-29(24(2)3)15-9-16-30(33)25(4)5/h6,8-19,21-22,24-25H,1,7,20,23H2,2-5H3,(H2,40,41,44)
InChIKeyJKLCPMRCAOHVLR-UHFFFAOYSA-N
MW601.75 g/mol
LogP8.50
Rot. Bonds11

About 1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 22105984) has the molecular formula C37H39N5O3 and a molecular weight of 601.75 g/mol. Its IUPAC name is 1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID22105984
Molecular FormulaC37H39N5O3
Molecular Weight601.75 g/mol
Exact Mass601.31
IUPAC Name1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESC=CCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCc3cccnc3)c2)c2cccnc21
InChIInChI=1S/C37H39N5O3/c1-6-7-20-42-35-31(17-11-19-39-35)32(27-13-8-14-28(21-27)45-23-26-12-10-18-38-22-26)34(36(42)43)41-37(44)40-33-29(24(2)3)15-9-16-30(33)25(4)5/h6,8-19,21-22,24-25H,1,7,20,23H2,2-5H3,(H2,40,41,44)
InChIKeyJKLCPMRCAOHVLR-UHFFFAOYSA-N
XLogP8.50
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 22105984) is 1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is C=CCCn1c(=O)c(NC(=O)Nc2c(C(C)C)cccc2C(C)C)c(-c2cccc(OCc3cccnc3)c2)c2cccnc21.
What is the InChIKey of 1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is JKLCPMRCAOHVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O3/c1-6-7-20-42-35-31(17-11-19-39-35)32(27-13-8-14-28(21-27)45-23-26-12-10-18-38-22-26)34(36(42)43)41-37(44)40-33-29(24(2)3)15-9-16-30(33)25(4)5/h6,8-19,21-22,24-25H,1,7,20,23H2,2-5H3,(H2,40,41,44).
What are the key properties of 1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 601.75 g/mol, XLogP of 8.50, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-but-3-enyl-2-oxo-4-[3-(pyridin-3-ylmethoxy)phenyl]-1,8-naphthyridin-3-yl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 22105984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).