(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C25H26N2O7 — CID 6669214

IUPAC(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCOCCO)O1
InChIInChI=1S/C25H26N2O7/c26-19-6-2-3-7-20(19)27-25(30)22-13-16(14-23(34-22)32-12-11-31-10-9-28)18-15-33-21-8-4-1-5-17(21)24(18)29/h1-8,13,15-16,23,28H,9-12,14,26H2,(H,27,30)/t16-,23+/m1/s1
InChIKeySCPGEYPCHIEKMN-MWTRTKDXSA-N
MW466.49 g/mol
LogP2.75
Rot. Bonds9

About (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669214) has the molecular formula C25H26N2O7 and a molecular weight of 466.49 g/mol. Its IUPAC name is (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669214
Molecular FormulaC25H26N2O7
Molecular Weight466.49 g/mol
Exact Mass466.17
IUPAC Name(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESNc1ccccc1NC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCOCCO)O1
InChIInChI=1S/C25H26N2O7/c26-19-6-2-3-7-20(19)27-25(30)22-13-16(14-23(34-22)32-12-11-31-10-9-28)18-15-33-21-8-4-1-5-17(21)24(18)29/h1-8,13,15-16,23,28H,9-12,14,26H2,(H,27,30)/t16-,23+/m1/s1
InChIKeySCPGEYPCHIEKMN-MWTRTKDXSA-N
XLogP2.75
TPSA133.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669799
(2S,4S)-N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(1-benzofuran-3-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670394
N-benzyl-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 5087233
(2S,4S)-2-(4-hydroxybutoxy)-N-(2-hydroxyphenyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667258
(2S,4S)-N-(2-aminophenyl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670716
N-(2-bicyclo[2.2.1]heptanyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 4149377
(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23815342
(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668997
(2S,4S)-N-[5-(2-aminoanilino)-5-oxopentyl]-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669307
(2R,4R)-N-cyclopropyl-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 24746706
(2S,4S)-N-(cyclopropylmethyl)-2-(4-hydroxybutoxy)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667315
(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669804

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669214) is (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is Nc1ccccc1NC(=O)C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCOCCO)O1.
What is the InChIKey of (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is SCPGEYPCHIEKMN-MWTRTKDXSA-N. The full InChI is InChI=1S/C25H26N2O7/c26-19-6-2-3-7-20(19)27-25(30)22-13-16(14-23(34-22)32-12-11-31-10-9-28)18-15-33-21-8-4-1-5-17(21)24(18)29/h1-8,13,15-16,23,28H,9-12,14,26H2,(H,27,30)/t16-,23+/m1/s1.
What are the key properties of (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-aminophenyl)-2-[2-(2-hydroxyethoxy)ethoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).