6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide

C21H18ClN3O4 — CID 171387881

IUPAC6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
SMILESO=C1CC[C@@H](CN(Cc2ccccn2)C(=O)c2cc3cc(Cl)ccc3oc2=O)N1
InChIInChI=1S/C21H18ClN3O4/c22-14-4-6-18-13(9-14)10-17(21(28)29-18)20(27)25(11-15-3-1-2-8-23-15)12-16-5-7-19(26)24-16/h1-4,6,8-10,16H,5,7,11-12H2,(H,24,26)/t16-/m0/s1
InChIKeyYUHJMUVRIJCXRJ-INIZCTEOSA-N
MW411.85 g/mol
LogP2.76
Rot. Bonds5

About 6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide

6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide (PubChem CID 171387881) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is 6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
PubChem CID171387881
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide
SMILESO=C1CC[C@@H](CN(Cc2ccccn2)C(=O)c2cc3cc(Cl)ccc3oc2=O)N1
InChIInChI=1S/C21H18ClN3O4/c22-14-4-6-18-13(9-14)10-17(21(28)29-18)20(27)25(11-15-3-1-2-8-23-15)12-16-5-7-19(26)24-16/h1-4,6,8-10,16H,5,7,11-12H2,(H,24,26)/t16-/m0/s1
InChIKeyYUHJMUVRIJCXRJ-INIZCTEOSA-N
XLogP2.76
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5,6-dimethyl-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)-1H-pyridine-3-carboxamide
CID 70719764
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-5-carboxamide
CID 70736934
2-tert-butyl-6-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 70725136
N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-phenyl-N-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
CID 176503298
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-1-(pyridin-2-ylmethyl)urea
CID 72850195
5-methyl-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3-phenyl-N-(pyridin-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 155491458
N',N'-diethyl-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carbohydrazide
CID 90134002
6-chloro-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)chromene-3-carboxamide
CID 171908393
2,6-dimethoxy-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyridine-3-carboxamide
CID 91780551
2,4-dichloro-N-(2-cyanoethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 56825636
(5S)-5-[[(5-propan-2-yl-1,3,4-oxadiazol-2-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]pyrrolidin-2-one
CID 135102204
4-chloro-2-fluoro-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 86824171

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide?
The IUPAC name of 6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide (CID 171387881) is 6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide.
What is the SMILES notation for 6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide?
The canonical SMILES for 6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide is O=C1CC[C@@H](CN(Cc2ccccn2)C(=O)c2cc3cc(Cl)ccc3oc2=O)N1.
What is the InChIKey of 6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide?
The InChIKey is YUHJMUVRIJCXRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c22-14-4-6-18-13(9-14)10-17(21(28)29-18)20(27)25(11-15-3-1-2-8-23-15)12-16-5-7-19(26)24-16/h1-4,6,8-10,16H,5,7,11-12H2,(H,24,26)/t16-/m0/s1.
What are the key properties of 6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide?
6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide has a molecular weight of 411.85 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-oxo-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-N-(pyridin-2-ylmethyl)chromene-3-carboxamide is sourced from PubChem (CID 171387881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).