1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea

C27H28ClN5O4 — CID 58931034

About 1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea

1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea (PubChem CID 58931034) has the molecular formula C27H28ClN5O4 and a molecular weight of 522.01 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea
• PubChem CID: 58931034
• Molecular Formula: C27H28ClN5O4
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea
• SMILES: [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)ccnc2cc1OC[C@@H](O)CN1CCCC1
• InChI: InChI=1S/C27H28ClN5O4/c1-29-24-13-20-23(14-26(24)36-16-18(34)15-33-10-2-3-11-33)30-9-8-25(20)37-19-6-7-22(21(28)12-19)32-27(35)31-17-4-5-17/h6-9,12-14,17-18,34H,2-5,10-11,15-16H2,(H2,31,32,35)/t18-/m0/s1
• InChIKey: KFCQIIIWTUOCMG-SFHVURJKSA-N
• XLogP: 5.35
• TPSA: 100.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
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-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea?

The IUPAC name of 1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea (CID 58931034) is 1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea.

What is the SMILES notation for 1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea?

The canonical SMILES for 1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)ccnc2cc1OC[C@@H](O)CN1CCCC1.

What is the InChIKey of 1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea?

The InChIKey is KFCQIIIWTUOCMG-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28ClN5O4/c1-29-24-13-20-23(14-26(24)36-16-18(34)15-33-10-2-3-11-33)30-9-8-25(20)37-19-6-7-22(21(28)12-19)32-27(35)31-17-4-5-17/h6-9,12-14,17-18,34H,2-5,10-11,15-16H2,(H2,31,32,35)/t18-/m0/s1.

What are the key properties of 1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea?

1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea has a molecular weight of 522.01 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea is sourced from PubChem (CID 58931034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).