2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid

C21H27N3O7 — CID 68861258

IUPAC2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid
SMILESCOC(=O)C1CN(C(CCC(N)=O)C2Oc3ccc(OC)cc3C=C2C(=O)O)CCN1
InChIInChI=1S/C21H27N3O7/c1-29-13-3-5-17-12(9-13)10-14(20(26)27)19(31-17)16(4-6-18(22)25)24-8-7-23-15(11-24)21(28)30-2/h3,5,9-10,15-16,19,23H,4,6-8,11H2,1-2H3,(H2,22,25)(H,26,27)
InChIKeyGMBMMYJDOFFABY-UHFFFAOYSA-N
MW433.46 g/mol
LogP0.01
Rot. Bonds8

About 2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid

2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid (PubChem CID 68861258) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid
PubChem CID68861258
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid
SMILESCOC(=O)C1CN(C(CCC(N)=O)C2Oc3ccc(OC)cc3C=C2C(=O)O)CCN1
InChIInChI=1S/C21H27N3O7/c1-29-13-3-5-17-12(9-13)10-14(20(26)27)19(31-17)16(4-6-18(22)25)24-8-7-23-15(11-24)21(28)30-2/h3,5,9-10,15-16,19,23H,4,6-8,11H2,1-2H3,(H2,22,25)(H,26,27)
InChIKeyGMBMMYJDOFFABY-UHFFFAOYSA-N
XLogP0.01
TPSA140.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid with MolForge

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Related Compounds

methyl 2-(dimethylamino)-6-methoxy-2H-chromene-3-carboxylate
CID 132992286
methyl 4-(4-methoxybenzoyl)piperazine-2-carboxylate
CID 78454952
(2S)-6-(4-methoxyphenoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 54486081
methyl 2,8-dimethoxy-5H-benzo[d][1,3]benzodioxocine-11-carboxylate
CID 22153861
2-(difluoromethyl)-6-(2-phenylacetyl)-2H-chromene-3-carboxylic acid;ethane;fluoromethane
CID 142920501
(2S)-5-amino-2-[(2,5-dimethoxyphenyl)sulfonylamino]-5-oxopentanoic acid
CID 9403870
2-[3-chloro-4-(trifluoromethyl)phenyl]-6-methoxy-2H-chromene-3-carboxylic acid
CID 44611201
(2R)-7-methoxy-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 124673363
2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)acetamide
CID 121345070
(4S)-4-acetamido-5-[2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-4-methoxyanilino]hex-5-enamide
CID 143735229
(2-iodo-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119576725
4-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-4-yl)pentanamide
CID 91285703

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid (CID 68861258) is 2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid is COC(=O)C1CN(C(CCC(N)=O)C2Oc3ccc(OC)cc3C=C2C(=O)O)CCN1.
What is the InChIKey of 2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid?
The InChIKey is GMBMMYJDOFFABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-29-13-3-5-17-12(9-13)10-14(20(26)27)19(31-17)16(4-6-18(22)25)24-8-7-23-15(11-24)21(28)30-2/h3,5,9-10,15-16,19,23H,4,6-8,11H2,1-2H3,(H2,22,25)(H,26,27).
What are the key properties of 2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid?
2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid has a molecular weight of 433.46 g/mol, XLogP of 0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(3-methoxycarbonylpiperazin-1-yl)-4-oxobutyl]-6-methoxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 68861258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).