1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea

C32H45ClN4O5 — CID 142235063

About 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea

1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea (PubChem CID 142235063) has the molecular formula C32H45ClN4O5 and a molecular weight of 601.19 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
• PubChem CID: 142235063
• Molecular Formula: C32H45ClN4O5
• Molecular Weight: 601.19 g/mol
• Exact Mass: 600.31
• IUPAC Name: 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
• SMILES: CCCN(CCCOc1cc2nccc(Oc3ccc(NC(=O)NCCC(C)(C)C)c(Cl)c3)c2cc1OC)[C@@H](C)CO
• InChI: InChI=1S/C32H45ClN4O5/c1-7-15-37(22(2)21-38)16-8-17-41-30-20-27-24(19-29(30)40-6)28(11-13-34-27)42-23-9-10-26(25(33)18-23)36-31(39)35-14-12-32(3,4)5/h9-11,13,18-20,22,38H,7-8,12,14-17,21H2,1-6H3,(H2,35,36,39)/t22-/m0/s1
• InChIKey: PASNBFLCNGBGEL-QFIPXVFZSA-N
• XLogP: 7.11
• TPSA: 105.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.19
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

The IUPAC name of 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea (CID 142235063) is 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea.

What is the SMILES notation for 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

The canonical SMILES for 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea is CCCN(CCCOc1cc2nccc(Oc3ccc(NC(=O)NCCC(C)(C)C)c(Cl)c3)c2cc1OC)[C@@H](C)CO.

What is the InChIKey of 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

The InChIKey is PASNBFLCNGBGEL-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H45ClN4O5/c1-7-15-37(22(2)21-38)16-8-17-41-30-20-27-24(19-29(30)40-6)28(11-13-34-27)42-23-9-10-26(25(33)18-23)36-31(39)35-14-12-32(3,4)5/h9-11,13,18-20,22,38H,7-8,12,14-17,21H2,1-6H3,(H2,35,36,39)/t22-/m0/s1.

What are the key properties of 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea has a molecular weight of 601.19 g/mol, XLogP of 7.11, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[7-[3-[[(2S)-1-hydroxypropan-2-yl]-propylamino]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea is sourced from PubChem (CID 142235063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).