7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide

C28H36IN5O5 — CID 89406351

IUPAC7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide
SMILESCCNC(=O)c1cc2c(Oc3ccc(NC(=O)NC)c(CI)c3)ccnc2cc1OC[C@H](O)CN(CC)CC
InChIInChI=1S/C28H36IN5O5/c1-5-31-27(36)22-13-21-24(14-26(22)38-17-19(35)16-34(6-2)7-3)32-11-10-25(21)39-20-8-9-23(18(12-20)15-29)33-28(37)30-4/h8-14,19,35H,5-7,15-17H2,1-4H3,(H,31,36)(H2,30,33,37)/t19-/m1/s1
InChIKeyJJGYBEKMGQOBIG-LJQANCHMSA-N
MW649.53 g/mol
LogP4.54
Rot. Bonds13

About 7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide

7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide (PubChem CID 89406351) has the molecular formula C28H36IN5O5 and a molecular weight of 649.53 g/mol. Its IUPAC name is 7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide
PubChem CID89406351
Molecular FormulaC28H36IN5O5
Molecular Weight649.53 g/mol
Exact Mass649.18
IUPAC Name7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide
SMILESCCNC(=O)c1cc2c(Oc3ccc(NC(=O)NC)c(CI)c3)ccnc2cc1OC[C@H](O)CN(CC)CC
InChIInChI=1S/C28H36IN5O5/c1-5-31-27(36)22-13-21-24(14-26(22)38-17-19(35)16-34(6-2)7-3)32-11-10-25(21)39-20-8-9-23(18(12-20)15-29)33-28(37)30-4/h8-14,19,35H,5-7,15-17H2,1-4H3,(H,31,36)(H2,30,33,37)/t19-/m1/s1
InChIKeyJJGYBEKMGQOBIG-LJQANCHMSA-N
XLogP4.54
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.53
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-7-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-N-methylquinoline-6-carboxamide
CID 66965711
1-[2-chloro-4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 58931459
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-ethyl-7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]quinoline-6-carboxamide
CID 67201972
4-[4-(cyclopropylcarbamoylamino)-3-(iodomethyl)phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
CID 89337940
4-[3-chloro-4-(methylcarbamoylamino)phenoxy]-N-(2-ethoxyethyl)-7-methoxyquinoline-6-carboxamide
CID 11612547
1-[4-[6-cyano-7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxy-2,3-dimethylphenyl]-3-propylurea
CID 71197863
4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-N-ethyl-7-(2-methoxyethoxy)quinoline-6-carboxamide
CID 22936717
4-(4-amino-3-chlorophenoxy)-N-ethyl-7-methoxyquinoline-6-carboxamide
CID 89363479
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-(2-cyanoethyl)-7-methoxyquinoline-6-carboxamide
CID 16718953
4-[3-chloro-4-(ethylcarbamoylamino)phenoxy]-N-methyl-7-[(1-methylpiperidin-4-yl)methoxy]quinoline-6-carboxamide
CID 11591781
4-[3-chloro-2-(methylcarbamoylamino)phenoxy]-N-ethyl-7-phenylmethoxyquinoline-6-carboxamide
CID 22936328
1-[2-chloro-4-[6-cyano-7-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]quinolin-4-yl]oxyphenyl]-3-ethylurea
CID 67204229

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide?
The IUPAC name of 7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide (CID 89406351) is 7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide.
What is the SMILES notation for 7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide?
The canonical SMILES for 7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide is CCNC(=O)c1cc2c(Oc3ccc(NC(=O)NC)c(CI)c3)ccnc2cc1OC[C@H](O)CN(CC)CC.
What is the InChIKey of 7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide?
The InChIKey is JJGYBEKMGQOBIG-LJQANCHMSA-N. The full InChI is InChI=1S/C28H36IN5O5/c1-5-31-27(36)22-13-21-24(14-26(22)38-17-19(35)16-34(6-2)7-3)32-11-10-25(21)39-20-8-9-23(18(12-20)15-29)33-28(37)30-4/h8-14,19,35H,5-7,15-17H2,1-4H3,(H,31,36)(H2,30,33,37)/t19-/m1/s1.
What are the key properties of 7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide?
7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide has a molecular weight of 649.53 g/mol, XLogP of 4.54, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-N-ethyl-4-[3-(iodomethyl)-4-(methylcarbamoylamino)phenoxy]quinoline-6-carboxamide is sourced from PubChem (CID 89406351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).