N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C26H25Cl2N3O3 — CID 163378873

IUPACN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1c(Cl)cccc1N1CC(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)CC1=O
InChIInChI=1S/C26H25Cl2N3O3/c1-14-19(28)3-2-4-21(14)31-13-15(7-23(31)32)24(33)29-18-11-26(12-18)9-16(10-26)25-30-20-8-17(27)5-6-22(20)34-25/h2-6,8,15-16,18H,7,9-13H2,1H3,(H,29,33)
InChIKeyUQCIVKVLVVQHOT-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.64
Rot. Bonds4

About N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 163378873) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID163378873
Molecular FormulaC26H25Cl2N3O3
Molecular Weight498.41 g/mol
Exact Mass497.13
IUPAC NameN-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1c(Cl)cccc1N1CC(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)CC1=O
InChIInChI=1S/C26H25Cl2N3O3/c1-14-19(28)3-2-4-21(14)31-13-15(7-23(31)32)24(33)29-18-11-26(12-18)9-16(10-26)25-30-20-8-17(27)5-6-22(20)34-25/h2-6,8,15-16,18H,7,9-13H2,1H3,(H,29,33)
InChIKeyUQCIVKVLVVQHOT-UHFFFAOYSA-N
XLogP5.64
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 163378921
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-3-sulfamoylpropanamide
CID 163378899
(4S)-4-(5-chloro-1,3-benzoxazol-2-yl)-1-phenylpyrrolidin-2-one
CID 96571549
1-(3-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187486
(3R)-N'-(4-chlorobenzoyl)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9056246
N-[2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-yl]-3,3-difluorocyclobutane-1-carboxamide
CID 163367667
3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
CID 163379254
(3R)-1-(3-chloro-2-methylphenyl)-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 970364
(3R)-1-(3-chloro-2-methylphenyl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 7325420
1-(3-chloro-2-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 18525235
(3R)-N-(2,4-dichlorophenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 1332768
N-(2,5-dichlorophenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997285

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 163378873) is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1c(Cl)cccc1N1CC(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)CC1=O.
What is the InChIKey of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UQCIVKVLVVQHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3/c1-14-19(28)3-2-4-21(14)31-13-15(7-23(31)32)24(33)29-18-11-26(12-18)9-16(10-26)25-30-20-8-17(27)5-6-22(20)34-25/h2-6,8,15-16,18H,7,9-13H2,1H3,(H,29,33).
What are the key properties of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 498.41 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 163378873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).