1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea

C30H29N5O4 — CID 58930827

About 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea

1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea (PubChem CID 58930827) has the molecular formula C30H29N5O4 and a molecular weight of 523.59 g/mol. Its IUPAC name is 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 58930827
• Molecular Formula: C30H29N5O4
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.22
• IUPAC Name: 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea
• SMILES: [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)ccnc2cc1OCCN1CCCC1
• InChI: InChI=1S/C30H29N5O4/c1-31-27-19-25-26(20-29(27)38-18-17-35-15-3-4-16-35)32-14-13-28(25)39-24-11-7-22(8-12-24)34-30(36)33-21-5-9-23(37-2)10-6-21/h5-14,19-20H,3-4,15-18H2,2H3,(H2,33,34,36)
• InChIKey: GWUIHSXYOQJHPJ-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 89.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea (CID 58930827) is 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(OC)cc4)cc3)ccnc2cc1OCCN1CCCC1.

What is the InChIKey of 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?

The InChIKey is GWUIHSXYOQJHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4/c1-31-27-19-25-26(20-29(27)38-18-17-35-15-3-4-16-35)32-14-13-28(25)39-24-11-7-22(8-12-24)34-30(36)33-21-5-9-23(37-2)10-6-21/h5-14,19-20H,3-4,15-18H2,2H3,(H2,33,34,36).

What are the key properties of 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea?

1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 523.59 g/mol, XLogP of 6.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-isocyano-7-(2-pyrrolidin-1-ylethoxy)quinolin-4-yl]oxyphenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 58930827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).