N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide

C22H21NO4 — CID 171907967

IUPACN-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(N[C@H]1CCC[C@H]1CO)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H21NO4/c24-13-17-8-4-9-19(17)23-21(25)16-7-3-6-14(11-16)18-12-15-5-1-2-10-20(15)27-22(18)26/h1-3,5-7,10-12,17,19,24H,4,8-9,13H2,(H,23,25)/t17-,19-/m0/s1
InChIKeySVQIWLZWRUHWCX-HKUYNNGSSA-N
MW363.41 g/mol
LogP3.35
Rot. Bonds4

About N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide

N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide (PubChem CID 171907967) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide
PubChem CID171907967
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC NameN-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide
SMILESO=C(N[C@H]1CCC[C@H]1CO)c1cccc(-c2cc3ccccc3oc2=O)c1
InChIInChI=1S/C22H21NO4/c24-13-17-8-4-9-19(17)23-21(25)16-7-3-6-14(11-16)18-12-15-5-1-2-10-20(15)27-22(18)26/h1-3,5-7,10-12,17,19,24H,4,8-9,13H2,(H,23,25)/t17-,19-/m0/s1
InChIKeySVQIWLZWRUHWCX-HKUYNNGSSA-N
XLogP3.35
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]propanoic acid
CID 7095122
N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-3-(2-oxochromen-3-yl)benzamide
CID 171914835
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-oxochromen-3-yl)benzamide
CID 3478875
4-[[3-(2-oxochromen-3-yl)benzoyl]amino]benzoic acid
CID 28675540
N-(4-methylphenyl)-3-(2-oxochromen-3-yl)benzamide
CID 4237295
N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 85447885
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]butanoic acid
CID 4839243
3-methyl-2-[[3-(2-oxochromen-3-yl)benzoyl]amino]pentanoic acid
CID 4838410
N-[1-(1-adamantyl)ethyl]-3-(2-oxochromen-3-yl)benzamide
CID 3929937
N-[4-(4-methylpiperidin-1-yl)phenyl]-3-(2-oxochromen-3-yl)benzamide
CID 3645617
N-[2-(aminomethyl)cyclopentyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119600706
3-bromo-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 103798593

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide?
The IUPAC name of N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide (CID 171907967) is N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide.
What is the SMILES notation for N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide?
The canonical SMILES for N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide is O=C(N[C@H]1CCC[C@H]1CO)c1cccc(-c2cc3ccccc3oc2=O)c1.
What is the InChIKey of N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide?
The InChIKey is SVQIWLZWRUHWCX-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H21NO4/c24-13-17-8-4-9-19(17)23-21(25)16-7-3-6-14(11-16)18-12-15-5-1-2-10-20(15)27-22(18)26/h1-3,5-7,10-12,17,19,24H,4,8-9,13H2,(H,23,25)/t17-,19-/m0/s1.
What are the key properties of N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide?
N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide has a molecular weight of 363.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]-3-(2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 171907967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).