6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide

C27H33N5O5 — CID 71193510

IUPAC6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOCc1noc(-c2ccc(NC(=O)C3CCc4cc(C(C)O)cc(N5CCN(C)CC5)c4O3)cc2)n1
InChIInChI=1S/C27H33N5O5/c1-17(33)20-14-19-6-9-23(36-25(19)22(15-20)32-12-10-31(2)11-13-32)26(34)28-21-7-4-18(5-8-21)27-29-24(16-35-3)30-37-27/h4-5,7-8,14-15,17,23,33H,6,9-13,16H2,1-3H3,(H,28,34)
InChIKeyULXDIAXAPIIECL-UHFFFAOYSA-N
MW507.59 g/mol
LogP3.02
Rot. Bonds7

About 6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide

6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 71193510) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
PubChem CID71193510
Molecular FormulaC27H33N5O5
Molecular Weight507.59 g/mol
Exact Mass507.25
IUPAC Name6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
SMILESCOCc1noc(-c2ccc(NC(=O)C3CCc4cc(C(C)O)cc(N5CCN(C)CC5)c4O3)cc2)n1
InChIInChI=1S/C27H33N5O5/c1-17(33)20-14-19-6-9-23(36-25(19)22(15-20)32-12-10-31(2)11-13-32)26(34)28-21-7-4-18(5-8-21)27-29-24(16-35-3)30-37-27/h4-5,7-8,14-15,17,23,33H,6,9-13,16H2,1-3H3,(H,28,34)
InChIKeyULXDIAXAPIIECL-UHFFFAOYSA-N
XLogP3.02
TPSA113.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide with MolForge

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Related Compounds

6-fluoro-N-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 91390103
6-(1-hydroxyethyl)-8-(4-methylpiperazin-1-yl)-N-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 71193263
8-(4-ethylpiperazin-1-yl)-6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 71192334
6-(1-hydroxyethyl)-N-(4-morpholin-4-ylphenyl)-8-[4-(2,2,2-tricyanoethyl)piperazin-1-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 89357090
N-[4-[(1-amino-2-methoxyethyl)carbamoyl]phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 163937992
6-methyl-8-(4-methylpiperazin-1-yl)-N-(4-morpholin-4-ylphenyl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 143452423
N-[4-(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)phenyl]-6-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide
CID 91461379
methyl 6-methyl-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxylate
CID 143452425
N-(4-methoxyphenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-4-carboxamide
CID 50814495
1-cyclobutyl-3-[(1R)-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2,3-dihydro-1H-inden-1-yl]-1-methylurea
CID 177230129
(3R)-N-(4-hydroxyphenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 92733328
1-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 50814431

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
The IUPAC name of 6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide (CID 71193510) is 6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide.
What is the SMILES notation for 6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
The canonical SMILES for 6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide is COCc1noc(-c2ccc(NC(=O)C3CCc4cc(C(C)O)cc(N5CCN(C)CC5)c4O3)cc2)n1.
What is the InChIKey of 6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
The InChIKey is ULXDIAXAPIIECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-17(33)20-14-19-6-9-23(36-25(19)22(15-20)32-12-10-31(2)11-13-32)26(34)28-21-7-4-18(5-8-21)27-29-24(16-35-3)30-37-27/h4-5,7-8,14-15,17,23,33H,6,9-13,16H2,1-3H3,(H,28,34).
What are the key properties of 6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide?
6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 507.59 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-N-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 71193510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).