1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea

C34H31ClN4O4 — CID 156558865

IUPAC1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
SMILESC=CC(=O)N1CC=C(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OCc2ccccc2)CC1
InChIInChI=1S/C34H31ClN4O4/c1-2-33(40)39-16-13-23(14-17-39)26-19-27-30(20-32(26)42-21-22-6-4-3-5-7-22)36-15-12-31(27)43-25-10-11-29(28(35)18-25)38-34(41)37-24-8-9-24/h2-7,10-13,15,18-20,24H,1,8-9,14,16-17,21H2,(H2,37,38,41)
InChIKeyUJQCNTMNVZAVGF-UHFFFAOYSA-N
MW595.10 g/mol
LogP7.35
Rot. Bonds9

About 1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea

1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea (PubChem CID 156558865) has the molecular formula C34H31ClN4O4 and a molecular weight of 595.10 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
PubChem CID156558865
Molecular FormulaC34H31ClN4O4
Molecular Weight595.10 g/mol
Exact Mass594.20
IUPAC Name1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
SMILESC=CC(=O)N1CC=C(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OCc2ccccc2)CC1
InChIInChI=1S/C34H31ClN4O4/c1-2-33(40)39-16-13-23(14-17-39)26-19-27-30(20-32(26)42-21-22-6-4-3-5-7-22)36-15-12-31(27)43-25-10-11-29(28(35)18-25)38-34(41)37-24-8-9-24/h2-7,10-13,15,18-20,24H,1,8-9,14,16-17,21H2,(H2,37,38,41)
InChIKeyUJQCNTMNVZAVGF-UHFFFAOYSA-N
XLogP7.35
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.10
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea with MolForge

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Related Compounds

1-[2-chloro-4-[7-methoxy-6-(1-prop-2-enoylpiperidin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 156540249
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(2-methoxyethoxy)quinoline-6-carboxylic acid
CID 58931191
2-[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinolin-6-yl]acetamide
CID 140941284
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-(7-sulfanylheptoxy)quinoline-6-carboxamide
CID 155184854
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N,7-dimethoxyquinoline-6-carboxamide
CID 10049743
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-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 58931034
phenyl N-[2-chloro-4-(6-isocyano-7-phenylmethoxyquinolin-4-yl)oxyphenyl]carbamate
CID 58931171
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-(2-methoxyethyl)quinoline-6-carboxamide
CID 11540329
4-[4-(cyclopropylcarbamoylamino)-3-fluorophenoxy]-7-(pyridin-4-ylmethoxy)quinoline-6-carboxamide
CID 22936253
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxy-N-pyridin-4-ylquinoline-6-carboxamide
CID 22936873

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea?
The IUPAC name of 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) is 1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea.
What is the SMILES notation for 1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea?
The canonical SMILES for 1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea is C=CC(=O)N1CC=C(c2cc3c(Oc4ccc(NC(=O)NC5CC5)c(Cl)c4)ccnc3cc2OCc2ccccc2)CC1.
What is the InChIKey of 1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea?
The InChIKey is UJQCNTMNVZAVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O4/c1-2-33(40)39-16-13-23(14-17-39)26-19-27-30(20-32(26)42-21-22-6-4-3-5-7-22)36-15-12-31(27)43-25-10-11-29(28(35)18-25)38-34(41)37-24-8-9-24/h2-7,10-13,15,18-20,24H,1,8-9,14,16-17,21H2,(H2,37,38,41).
What are the key properties of 1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea?
1-[2-chloro-4-[7-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea has a molecular weight of 595.10 g/mol, XLogP of 7.35, 9 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-phenylmethoxy-6-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]oxyphenyl]-3-cyclopropylurea is sourced from PubChem (CID 156558865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).