[2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone

C61H63ClN4O8 — CID 87591071

IUPAC[2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone
SMILESCOc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCCCCl.COc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCCCN1CCN(C)CC1
InChIInChI=1S/C33H37N3O4.C28H26ClNO4/c1-24-11-12-29(27(21-24)33(37)25-9-5-4-6-10-25)40-30-13-14-34-28-23-32(31(38-3)22-26(28)30)39-20-8-7-15-36-18-16-35(2)17-19-36;1-19-10-11-24(22(16-19)28(31)20-8-4-3-5-9-20)34-25-12-14-30-23-18-27(33-15-7-6-13-29)26(32-2)17-21(23)25/h4-6,9-14,21-23H,7-8,15-20H2,1-3H3;3-5,8-12,14,16-18H,6-7,13,15H2,1-2H3
InChIKeyRTZHNAKBLUJDTJ-UHFFFAOYSA-N
MW1015.65 g/mol
LogP12.95
Rot. Bonds21

About [2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone

[2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone (PubChem CID 87591071) has the molecular formula C61H63ClN4O8 and a molecular weight of 1015.65 g/mol. Its IUPAC name is [2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone
PubChem CID87591071
Molecular FormulaC61H63ClN4O8
Molecular Weight1015.65 g/mol
Exact Mass1014.43
IUPAC Name[2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone
SMILESCOc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCCCCl.COc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCCCN1CCN(C)CC1
InChIInChI=1S/C33H37N3O4.C28H26ClNO4/c1-24-11-12-29(27(21-24)33(37)25-9-5-4-6-10-25)40-30-13-14-34-28-23-32(31(38-3)22-26(28)30)39-20-8-7-15-36-18-16-35(2)17-19-36;1-19-10-11-24(22(16-19)28(31)20-8-4-3-5-9-20)34-25-12-14-30-23-18-27(33-15-7-6-13-29)26(32-2)17-21(23)25/h4-6,9-14,21-23H,7-8,15-20H2,1-3H3;3-5,8-12,14,16-18H,6-7,13,15H2,1-2H3
InChIKeyRTZHNAKBLUJDTJ-UHFFFAOYSA-N
XLogP12.95
TPSA121.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.65
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone with MolForge

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Related Compounds

[2-[7-(2-chloroethoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone
CID 87590964
[2-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[7-[3-(diethylamino)propoxy]-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone
CID 87592843
3-[4-(2-benzoyl-4-methylphenoxy)-6-methoxyquinolin-7-yl]oxy-1-imidazol-1-ylpropan-1-one
CID 86605180
4-(2-fluorophenoxy)-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinoline
CID 141291334
[2-(6,7-dimethoxyquinolin-4-yl)oxy-4,5-dimethylphenyl]-phenylmethanone
CID 23156626
2,6-dichloro-N-[3-chloro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 67074092
1-[(E)-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]methylideneamino]-3-phenylthiourea
CID 71678871
1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxoimidazole-4-carboxamide
CID 122182408
4-(2-fluorophenoxy)-6-methoxy-7-(3-piperidin-1-ylpropoxy)quinoline
CID 141064108
2-hydroxy-N-[3-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]benzenesulfonamide
CID 70938682
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
1-(2-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-oxoquinoline-3-carboxamide
CID 71498103

Frequently Asked Questions

What is the IUPAC name of [2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone?
The IUPAC name of [2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone (CID 87591071) is [2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone.
What is the SMILES notation for [2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone?
The canonical SMILES for [2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone is COc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCCCCl.COc1cc2c(Oc3ccc(C)cc3C(=O)c3ccccc3)ccnc2cc1OCCCCN1CCN(C)CC1.
What is the InChIKey of [2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone?
The InChIKey is RTZHNAKBLUJDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4.C28H26ClNO4/c1-24-11-12-29(27(21-24)33(37)25-9-5-4-6-10-25)40-30-13-14-34-28-23-32(31(38-3)22-26(28)30)39-20-8-7-15-36-18-16-35(2)17-19-36;1-19-10-11-24(22(16-19)28(31)20-8-4-3-5-9-20)34-25-12-14-30-23-18-27(33-15-7-6-13-29)26(32-2)17-21(23)25/h4-6,9-14,21-23H,7-8,15-20H2,1-3H3;3-5,8-12,14,16-18H,6-7,13,15H2,1-2H3.
What are the key properties of [2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone?
[2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone has a molecular weight of 1015.65 g/mol, XLogP of 12.95, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(4-chlorobutoxy)-6-methoxyquinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone;[2-[6-methoxy-7-[4-(4-methylpiperazin-1-yl)butoxy]quinolin-4-yl]oxy-5-methylphenyl]-phenylmethanone is sourced from PubChem (CID 87591071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).