N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide

C23H26N2O6 — CID 87589202

IUPACN-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCc1c(OC)ccc2cc(C(=O)Nc3ccc([C@H](OC)[C@@H](N)CO)cc3)c(=O)oc12
InChIInChI=1S/C23H26N2O6/c1-4-16-19(29-2)10-7-14-11-17(23(28)31-20(14)16)22(27)25-15-8-5-13(6-9-15)21(30-3)18(24)12-26/h5-11,18,21,26H,4,12,24H2,1-3H3,(H,25,27)/t18-,21-/m0/s1
InChIKeyLLPGUZDFVYAVGS-RXVVDRJESA-N
MW426.47 g/mol
LogP2.62
Rot. Bonds8

About N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide

N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide (PubChem CID 87589202) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
PubChem CID87589202
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC NameN-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
SMILESCCc1c(OC)ccc2cc(C(=O)Nc3ccc([C@H](OC)[C@@H](N)CO)cc3)c(=O)oc12
InChIInChI=1S/C23H26N2O6/c1-4-16-19(29-2)10-7-14-11-17(23(28)31-20(14)16)22(27)25-15-8-5-13(6-9-15)21(30-3)18(24)12-26/h5-11,18,21,26H,4,12,24H2,1-3H3,(H,25,27)/t18-,21-/m0/s1
InChIKeyLLPGUZDFVYAVGS-RXVVDRJESA-N
XLogP2.62
TPSA124.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-amino-1-hydroxyethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87590541
N-[4-(1-acetamidocyclopropyl)phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide
CID 87589718
7-methoxy-N-[4-(1-nitrosoethyl)phenyl]-2-oxo-8-propylchromene-3-carboxamide
CID 90787276
N-[4-(hydroxymethyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932181
8-ethyl-7-methoxy-2-oxo-N-(4-pyrrolidin-2-ylphenyl)chromene-3-carboxamide
CID 24994979
N-[4-(2-aminopropan-2-yl)phenyl]-7-methoxy-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 87690725
8-ethyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 87272074
N-[4-(2-amino-1-hydroxyethyl)phenyl]-8-ethoxy-7-methoxy-2-oxochromene-3-carboxamide
CID 87589006
N-[4-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 173114860
N-[4-[1-(aminomethyl)cyclopropyl]phenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 87589261
N-[4-(aminomethyl)-3-methylphenyl]-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 24763189
N-(4-hydroxy-2-methylphenyl)-7-methoxy-2-oxo-8-propylchromene-3-carboxamide
CID 52932448

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide (CID 87589202) is N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide is CCc1c(OC)ccc2cc(C(=O)Nc3ccc([C@H](OC)[C@@H](N)CO)cc3)c(=O)oc12.
What is the InChIKey of N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is LLPGUZDFVYAVGS-RXVVDRJESA-N. The full InChI is InChI=1S/C23H26N2O6/c1-4-16-19(29-2)10-7-14-11-17(23(28)31-20(14)16)22(27)25-15-8-5-13(6-9-15)21(30-3)18(24)12-26/h5-11,18,21,26H,4,12,24H2,1-3H3,(H,25,27)/t18-,21-/m0/s1.
What are the key properties of N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide?
N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,2S)-2-amino-3-hydroxy-1-methoxypropyl]phenyl]-8-ethyl-7-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 87589202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).