methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate

C33H25N3O4 — CID 142672571

IUPACmethyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(COc2ccc3c(c2)[nH]c2ccccc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C33H25N3O4/c1-39-33(38)23-13-11-21(12-14-23)18-24(32(37)36-29-10-4-6-22-7-5-17-34-31(22)29)20-40-25-15-16-27-26-8-2-3-9-28(26)35-30(27)19-25/h2-19,35H,20H2,1H3,(H,36,37)
InChIKeyAKKKVOSPOHEEBF-UHFFFAOYSA-N
MW527.58 g/mol
LogP6.76
Rot. Bonds7

About methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate

methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate (PubChem CID 142672571) has the molecular formula C33H25N3O4 and a molecular weight of 527.58 g/mol. Its IUPAC name is methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate
PubChem CID142672571
Molecular FormulaC33H25N3O4
Molecular Weight527.58 g/mol
Exact Mass527.18
IUPAC Namemethyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(C=C(COc2ccc3c(c2)[nH]c2ccccc23)C(=O)Nc2cccc3cccnc23)cc1
InChIInChI=1S/C33H25N3O4/c1-39-33(38)23-13-11-21(12-14-23)18-24(32(37)36-29-10-4-6-22-7-5-17-34-31(22)29)20-40-25-15-16-27-26-8-2-3-9-28(26)35-30(27)19-25/h2-19,35H,20H2,1H3,(H,36,37)
InChIKeyAKKKVOSPOHEEBF-UHFFFAOYSA-N
XLogP6.76
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate with MolForge

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Related Compounds

N-[tert-butyl(dimethyl)silyl]oxy-4-[2-(9H-carbazol-2-yloxymethyl)-3-(naphthalen-1-ylamino)-3-oxoprop-1-enyl]benzamide
CID 142672572
methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 142672521
(Z)-4-(4-methoxyphenyl)-3-phenyl-N-quinolin-8-ylbut-3-enamide
CID 166440512
methyl 4-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
CID 108956372
2-(9H-carbazol-2-yloxy)-N-(2-methylphenyl)acetamide
CID 17493998
methyl 4-[2-(9H-carbazol-1-yloxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 143194939
N-[(4-methoxyphenyl)methyl]-N'-quinolin-8-yloxamide
CID 108508241
N-quinolin-8-yl-9H-carbazole-1-carboxamide
CID 66606498
methyl 3-[[3-oxo-3-(quinolin-8-ylamino)propanoyl]amino]benzoate
CID 108956340
2-(9H-carbazol-2-yloxy)-N-phenylacetamide
CID 7714190
methyl 4-[(Z)-2-(9H-carbazol-1-yloxymethyl)-3-oxoprop-1-enyl]benzoate
CID 87893026
2-(3,4-dichlorophenoxy)-N-quinolin-8-ylacetamide
CID 37001376

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate (CID 142672571) is methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate is COC(=O)c1ccc(C=C(COc2ccc3c(c2)[nH]c2ccccc23)C(=O)Nc2cccc3cccnc23)cc1.
What is the InChIKey of methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate?
The InChIKey is AKKKVOSPOHEEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O4/c1-39-33(38)23-13-11-21(12-14-23)18-24(32(37)36-29-10-4-6-22-7-5-17-34-31(22)29)20-40-25-15-16-27-26-8-2-3-9-28(26)35-30(27)19-25/h2-19,35H,20H2,1H3,(H,36,37).
What are the key properties of methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate?
methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate has a molecular weight of 527.58 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(9H-carbazol-2-yloxymethyl)-3-oxo-3-(quinolin-8-ylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 142672571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).