3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea

C37H43N5O2 — CID 67631736

IUPAC3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea
SMILESCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(C#CCN3CCCC3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C37H43N5O2/c1-6-17-42(33-24-29-15-10-16-38-35(29)40-36(33)43)37(44)39-34-31(25(2)3)22-30(23-32(34)26(4)5)28-14-9-12-27(21-28)13-11-20-41-18-7-8-19-41/h9-10,12,14-16,21-26H,6-8,17-20H2,1-5H3,(H,39,44)(H,38,40,43)
InChIKeyZYAYEHSVNAUTIQ-UHFFFAOYSA-N
MW589.78 g/mol
LogP7.73
Rot. Bonds8

About 3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea

3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea (PubChem CID 67631736) has the molecular formula C37H43N5O2 and a molecular weight of 589.78 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea
PubChem CID67631736
Molecular FormulaC37H43N5O2
Molecular Weight589.78 g/mol
Exact Mass589.34
IUPAC Name3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea
SMILESCCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(C#CCN3CCCC3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O
InChIInChI=1S/C37H43N5O2/c1-6-17-42(33-24-29-15-10-16-38-35(29)40-36(33)43)37(44)39-34-31(25(2)3)22-30(23-32(34)26(4)5)28-14-9-12-27(21-28)13-11-20-41-18-7-8-19-41/h9-10,12,14-16,21-26H,6-8,17-20H2,1-5H3,(H,39,44)(H,38,40,43)
InChIKeyZYAYEHSVNAUTIQ-UHFFFAOYSA-N
XLogP7.73
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea?
The IUPAC name of 3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea (CID 67631736) is 3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea?
The canonical SMILES for 3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea is CCCN(C(=O)Nc1c(C(C)C)cc(-c2cccc(C#CCN3CCCC3)c2)cc1C(C)C)c1cc2cccnc2[nH]c1=O.
What is the InChIKey of 3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea?
The InChIKey is ZYAYEHSVNAUTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N5O2/c1-6-17-42(33-24-29-15-10-16-38-35(29)40-36(33)43)37(44)39-34-31(25(2)3)22-30(23-32(34)26(4)5)28-14-9-12-27(21-28)13-11-20-41-18-7-8-19-41/h9-10,12,14-16,21-26H,6-8,17-20H2,1-5H3,(H,39,44)(H,38,40,43).
What are the key properties of 3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea?
3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea has a molecular weight of 589.78 g/mol, XLogP of 7.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)-4-[3-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]phenyl]-1-(2-oxo-1H-1,8-naphthyridin-3-yl)-1-propylurea is sourced from PubChem (CID 67631736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).