7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide

C28H36N4O5 — CID 67550763

IUPAC7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide
SMILESCOc1cc2c(Nc3cccc(CO)c3C)c(C(N)=O)cnc2cc1OCCCN1CC(C)O[C@@H](C)C1
InChIInChI=1S/C28H36N4O5/c1-17-14-32(15-18(2)37-17)9-6-10-36-26-12-24-21(11-25(26)35-4)27(22(13-30-24)28(29)34)31-23-8-5-7-20(16-33)19(23)3/h5,7-8,11-13,17-18,33H,6,9-10,14-16H2,1-4H3,(H2,29,34)(H,30,31)/t17-,18?/m0/s1
InChIKeyBHOCUJKCYJGNGW-ZENAZSQFSA-N
MW508.62 g/mol
LogP3.76
Rot. Bonds10

About 7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide

7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide (PubChem CID 67550763) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide.

Molecular Properties

Compound Name7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide
PubChem CID67550763
Molecular FormulaC28H36N4O5
Molecular Weight508.62 g/mol
Exact Mass508.27
IUPAC Name7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide
SMILESCOc1cc2c(Nc3cccc(CO)c3C)c(C(N)=O)cnc2cc1OCCCN1CC(C)O[C@@H](C)C1
InChIInChI=1S/C28H36N4O5/c1-17-14-32(15-18(2)37-17)9-6-10-36-26-12-24-21(11-25(26)35-4)27(22(13-30-24)28(29)34)31-23-8-5-7-20(16-33)19(23)3/h5,7-8,11-13,17-18,33H,6,9-10,14-16H2,1-4H3,(H2,29,34)(H,30,31)/t17-,18?/m0/s1
InChIKeyBHOCUJKCYJGNGW-ZENAZSQFSA-N
XLogP3.76
TPSA119.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-[3-[(2S)-2,6-dimethylmorpholin-2-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide
CID 67550766
4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxy-6-phenylmethoxyquinoline-3-carboxamide
CID 10114344
6-hydroxy-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide
CID 10269479
4-(2-ethylanilino)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinoline-3-carboxamide
CID 22170196
7-[3-[2-cyanoethyl(methyl)amino]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide;4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinoline-3-carboxamide
CID 87881551
6-[2-(2-cyanoethylamino)ethoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-7-methoxyquinoline-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 87747051
7-(3-aminopropoxy)-4-(2-ethylanilino)-6-methoxyquinoline-3-carboxamide
CID 10178758
4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxy-7-[3-(propylamino)propoxy]quinoline-3-carboxamide
CID 22170241
7-[3-(diethylamino)propoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide
CID 22170238
7-(3-cyanopropoxy)-4-[2-ethyl-3-(hydroxymethyl)anilino]-6-methoxyquinoline-3-carboxamide
CID 69238648
6-[2-(dimethylamino)ethoxy]-4-[2-ethyl-3-(hydroxymethyl)anilino]-7-methoxyquinoline-3-carboxamide
CID 22170186
3-[(3-carbamoyl-6,7-dimethoxyquinolin-4-yl)amino]-2-methylbenzoic acid
CID 22170278

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide?
The IUPAC name of 7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide (CID 67550763) is 7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide.
What is the SMILES notation for 7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide?
The canonical SMILES for 7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide is COc1cc2c(Nc3cccc(CO)c3C)c(C(N)=O)cnc2cc1OCCCN1CC(C)O[C@@H](C)C1.
What is the InChIKey of 7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide?
The InChIKey is BHOCUJKCYJGNGW-ZENAZSQFSA-N. The full InChI is InChI=1S/C28H36N4O5/c1-17-14-32(15-18(2)37-17)9-6-10-36-26-12-24-21(11-25(26)35-4)27(22(13-30-24)28(29)34)31-23-8-5-7-20(16-33)19(23)3/h5,7-8,11-13,17-18,33H,6,9-10,14-16H2,1-4H3,(H2,29,34)(H,30,31)/t17-,18?/m0/s1.
What are the key properties of 7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide?
7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2S)-2,6-dimethylmorpholin-4-yl]propoxy]-4-[3-(hydroxymethyl)-2-methylanilino]-6-methoxyquinoline-3-carboxamide is sourced from PubChem (CID 67550763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).