N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide

C18H18N2O5 — CID 71781600

IUPACN-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCC(O)c3cccn3C)c(=O)oc12
InChIInChI=1S/C18H18N2O5/c1-20-8-4-6-13(20)14(21)10-19-17(22)12-9-11-5-3-7-15(24-2)16(11)25-18(12)23/h3-9,14,21H,10H2,1-2H3,(H,19,22)
InChIKeyPKCGTCUHXQXOHG-UHFFFAOYSA-N
MW342.35 g/mol
LogP1.60
Rot. Bonds5

About N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide

N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide (PubChem CID 71781600) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
PubChem CID71781600
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
SMILESCOc1cccc2cc(C(=O)NCC(O)c3cccn3C)c(=O)oc12
InChIInChI=1S/C18H18N2O5/c1-20-8-4-6-13(20)14(21)10-19-17(22)12-9-11-5-3-7-15(24-2)16(11)25-18(12)23/h3-9,14,21H,10H2,1-2H3,(H,19,22)
InChIKeyPKCGTCUHXQXOHG-UHFFFAOYSA-N
XLogP1.60
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-naphthalen-1-ylethyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 90497338
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-2-methoxybenzamide
CID 90496202
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 90581507
8-methoxy-2-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]chromene-3-carboxamide
CID 121033378
(2S)-2-[(8-methoxy-2-oxochromene-3-carbonyl)amino]propanoic acid
CID 10493768
N-[2-(4-fluorophenyl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 26795926
2-ethoxy-N-[(2R)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]benzamide
CID 95982468
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
N-[(2S)-2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1-benzofuran-2-carboxamide
CID 95982464
N-[(2S)-2-hydroxy-2-(1-methylindol-5-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 124727390
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 90580558
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-8-methoxy-2-oxochromene-3-carboxamide
CID 39966511

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide (CID 71781600) is N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide is COc1cccc2cc(C(=O)NCC(O)c3cccn3C)c(=O)oc12.
What is the InChIKey of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
The InChIKey is PKCGTCUHXQXOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-20-8-4-6-13(20)14(21)10-19-17(22)12-9-11-5-3-7-15(24-2)16(11)25-18(12)23/h3-9,14,21H,10H2,1-2H3,(H,19,22).
What are the key properties of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide?
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide has a molecular weight of 342.35 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-8-methoxy-2-oxochromene-3-carboxamide is sourced from PubChem (CID 71781600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).