1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea

C28H29ClN4O4 — CID 156540249

IUPAC1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
SMILESC=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OC)CC1
InChIInChI=1S/C28H29ClN4O4/c1-3-27(34)33-12-9-17(10-13-33)20-15-21-24(16-26(20)36-2)30-11-8-25(21)37-19-6-7-23(22(29)14-19)32-28(35)31-18-4-5-18/h3,6-8,11,14-18H,1,4-5,9-10,12-13H2,2H3,(H2,31,32,35)
InChIKeyRJOWKASSFBQDER-UHFFFAOYSA-N
MW521.02 g/mol
LogP5.86
Rot. Bonds7

About 1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea

1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea (PubChem CID 156540249) has the molecular formula C28H29ClN4O4 and a molecular weight of 521.02 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
PubChem CID156540249
Molecular FormulaC28H29ClN4O4
Molecular Weight521.02 g/mol
Exact Mass520.19
IUPAC Name1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
SMILESC=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OC)CC1
InChIInChI=1S/C28H29ClN4O4/c1-3-27(34)33-12-9-17(10-13-33)20-15-21-24(16-26(20)36-2)30-11-8-25(21)37-19-6-7-23(22(29)14-19)32-28(35)31-18-4-5-18/h3,6-8,11,14-18H,1,4-5,9-10,12-13H2,2H3,(H2,31,32,35)
InChIKeyRJOWKASSFBQDER-UHFFFAOYSA-N
XLogP5.86
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.02
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinolin-6-yl]acetamide
CID 140941284
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 156558865
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea
CID 145166585
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-piperidin-1-ylethyl)quinoline-6-carboxamide
CID 58931180
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-(3-hydroxypropyl)-7-methoxyquinoline-6-carboxamide
CID 22936850
1-[4-[7-[6-(azetidin-1-yl)-2,4-dihydroxy-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxy-2-chlorophenyl]-3-cyclopropylurea
CID 11592341
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
tert-butyl 4-[1-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-6-cyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
CID 22936305

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea?
The IUPAC name of 1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea (CID 156540249) is 1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea is C=CC(=O)N1CCC(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OC)CC1.
What is the InChIKey of 1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea?
The InChIKey is RJOWKASSFBQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O4/c1-3-27(34)33-12-9-17(10-13-33)20-15-21-24(16-26(20)36-2)30-11-8-25(21)37-19-6-7-23(22(29)14-19)32-28(35)31-18-4-5-18/h3,6-8,11,14-18H,1,4-5,9-10,12-13H2,2H3,(H2,31,32,35).
What are the key properties of 1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea?
1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea has a molecular weight of 521.02 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea is sourced from PubChem (CID 156540249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).