N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide

C23H25N2O4+ — CID 9112450

IUPACN-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide
SMILESCOc1ccccc1[C@@H](CNC(=O)c1cc(=O)c2ccccc2o1)[NH+]1CCCC1
InChIInChI=1S/C23H24N2O4/c1-28-20-10-4-2-8-16(20)18(25-12-6-7-13-25)15-24-23(27)22-14-19(26)17-9-3-5-11-21(17)29-22/h2-5,8-11,14,18H,6-7,12-13,15H2,1H3,(H,24,27)/p+1/t18-/m1/s1
InChIKeyXRDZPPUPUIOYPK-GOSISDBHSA-O
MW393.46 g/mol
LogP1.95
Rot. Bonds6

About N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide

N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide (PubChem CID 9112450) has the molecular formula C23H25N2O4+ and a molecular weight of 393.46 g/mol. Its IUPAC name is N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide
PubChem CID9112450
Molecular FormulaC23H25N2O4+
Molecular Weight393.46 g/mol
Exact Mass393.18
IUPAC NameN-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide
SMILESCOc1ccccc1[C@@H](CNC(=O)c1cc(=O)c2ccccc2o1)[NH+]1CCCC1
InChIInChI=1S/C23H24N2O4/c1-28-20-10-4-2-8-16(20)18(25-12-6-7-13-25)15-24-23(27)22-14-19(26)17-9-3-5-11-21(17)29-22/h2-5,8-11,14,18H,6-7,12-13,15H2,1H3,(H,24,27)/p+1/t18-/m1/s1
InChIKeyXRDZPPUPUIOYPK-GOSISDBHSA-O
XLogP1.95
TPSA72.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide
CID 9112454
N-[2-methoxy-2-(2-methoxyphenyl)ethyl]-4-oxochromene-2-carboxamide
CID 90598011
2-methyl-3-[(4-oxochromene-2-carbonyl)amino]propanoic acid
CID 62675118
N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide
CID 139328053
N-[2-(4-methoxyphenyl)ethyl]-4-oxochromene-2-carboxamide
CID 11638378
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-4-oxochromene-2-carboxamide
CID 71780311
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-oxochromene-2-carboxamide
CID 33078382
N-butyl-4-oxochromene-2-carboxamide
CID 11253603
ethyl N-[4-methyl-1-[(4-oxochromene-2-carbonyl)amino]pentan-2-yl]carbamate
CID 55654736
1-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 7943800
N-[(2R)-2-(dimethylamino)-2-(1-methylpyrrol-2-yl)ethyl]-4-oxochromene-2-carboxamide
CID 93486038
N-[[4-(dimethylamino)phenyl]methyl]-4-oxochromene-2-carboxamide
CID 17469485

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide (CID 9112450) is N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide is COc1ccccc1[C@@H](CNC(=O)c1cc(=O)c2ccccc2o1)[NH+]1CCCC1.
What is the InChIKey of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide?
The InChIKey is XRDZPPUPUIOYPK-GOSISDBHSA-O. The full InChI is InChI=1S/C23H24N2O4/c1-28-20-10-4-2-8-16(20)18(25-12-6-7-13-25)15-24-23(27)22-14-19(26)17-9-3-5-11-21(17)29-22/h2-5,8-11,14,18H,6-7,12-13,15H2,1H3,(H,24,27)/p+1/t18-/m1/s1.
What are the key properties of N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide?
N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide has a molecular weight of 393.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 9112450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).