1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one

C29H32ClN3O3 — CID 58272819

IUPAC1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OCCCN(CC)CC
InChIInChI=1S/C29H32ClN3O3/c1-4-33(5-2)13-6-14-35-29-19-26-24(18-27(29)31-3)28(11-12-32-26)36-23-10-9-21(25(30)17-23)16-22(34)15-20-7-8-20/h9-12,17-20H,4-8,13-16H2,1-2H3
InChIKeyJQRCTELQDMSZFU-UHFFFAOYSA-N
MW506.05 g/mol
LogP7.25
Rot. Bonds13

About 1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one

1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one (PubChem CID 58272819) has the molecular formula C29H32ClN3O3 and a molecular weight of 506.05 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
PubChem CID58272819
Molecular FormulaC29H32ClN3O3
Molecular Weight506.05 g/mol
Exact Mass505.21
IUPAC Name1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OCCCN(CC)CC
InChIInChI=1S/C29H32ClN3O3/c1-4-33(5-2)13-6-14-35-29-19-26-24(18-27(29)31-3)28(11-12-32-26)36-23-10-9-21(25(30)17-23)16-22(34)15-20-7-8-20/h9-12,17-20H,4-8,13-16H2,1-2H3
InChIKeyJQRCTELQDMSZFU-UHFFFAOYSA-N
XLogP7.25
TPSA56.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.05
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one with MolForge

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Related Compounds

tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
CID 58272947
1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 58930816
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-ethyl-7-methylquinoline-6-carboxamide
CID 58272742
1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one
CID 58272165
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(2-ethoxyethyl)-7-methylquinoline-6-carboxamide
CID 58272184
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-methyl-7-phenylmethoxyquinoline-6-carboxamide
CID 58272228
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-N-(1,3-dihydroxypropan-2-yl)-7-methylquinoline-6-carboxamide
CID 58272388
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299
1-[2-chloro-4-[[5-(3-hydroxypropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
CID 158378049
4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-methyl-N-pyridin-2-ylquinoline-6-carboxamide
CID 58272647
N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-6-yl]formamide
CID 58272638
N-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-7-[(2S)-2,3-dihydroxypropoxy]quinolin-6-yl]formamide
CID 58272929

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one?
The IUPAC name of 1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one (CID 58272819) is 1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one.
What is the SMILES notation for 1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one?
The canonical SMILES for 1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one is [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)ccnc2cc1OCCCN(CC)CC.
What is the InChIKey of 1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one?
The InChIKey is JQRCTELQDMSZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O3/c1-4-33(5-2)13-6-14-35-29-19-26-24(18-27(29)31-3)28(11-12-32-26)36-23-10-9-21(25(30)17-23)16-22(34)15-20-7-8-20/h9-12,17-20H,4-8,13-16H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one?
1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one has a molecular weight of 506.05 g/mol, XLogP of 7.25, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one is sourced from PubChem (CID 58272819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).