1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea

C33H44N4O4 — CID 18337521

IUPAC1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
SMILESCOCC1CN(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)ccc3N3CCCC3)c3ccccc23)CCO1
InChIInChI=1S/C33H44N4O4/c1-33(2,3)24-11-13-30(37-15-7-8-16-37)29(21-24)35-32(38)34-28-12-14-31(27-10-6-5-9-26(27)28)41-20-18-36-17-19-40-25(22-36)23-39-4/h5-6,9-14,21,25H,7-8,15-20,22-23H2,1-4H3,(H2,34,35,38)
InChIKeyMZYHLPAIOBVYSL-UHFFFAOYSA-N
MW560.74 g/mol
LogP6.11
Rot. Bonds9

About 1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea

1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea (PubChem CID 18337521) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
PubChem CID18337521
Molecular FormulaC33H44N4O4
Molecular Weight560.74 g/mol
Exact Mass560.34
IUPAC Name1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea
SMILESCOCC1CN(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)ccc3N3CCCC3)c3ccccc23)CCO1
InChIInChI=1S/C33H44N4O4/c1-33(2,3)24-11-13-30(37-15-7-8-16-37)29(21-24)35-32(38)34-28-12-14-31(27-10-6-5-9-26(27)28)41-20-18-36-17-19-40-25(22-36)23-39-4/h5-6,9-14,21,25H,7-8,15-20,22-23H2,1-4H3,(H2,34,35,38)
InChIKeyMZYHLPAIOBVYSL-UHFFFAOYSA-N
XLogP6.11
TPSA75.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
The IUPAC name of 1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea (CID 18337521) is 1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea.
What is the SMILES notation for 1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
The canonical SMILES for 1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea is COCC1CN(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)ccc3N3CCCC3)c3ccccc23)CCO1.
What is the InChIKey of 1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
The InChIKey is MZYHLPAIOBVYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-33(2,3)24-11-13-30(37-15-7-8-16-37)29(21-24)35-32(38)34-28-12-14-31(27-10-6-5-9-26(27)28)41-20-18-36-17-19-40-25(22-36)23-39-4/h5-6,9-14,21,25H,7-8,15-20,22-23H2,1-4H3,(H2,34,35,38).
What are the key properties of 1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea?
1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea has a molecular weight of 560.74 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-pyrrolidin-1-ylphenyl)-3-[4-[2-[2-(methoxymethyl)morpholin-4-yl]ethoxy]naphthalen-1-yl]urea is sourced from PubChem (CID 18337521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).