N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C23H23N3O5 — CID 55620201

IUPACN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3ccc4oc(C5CC5)nc4c3)CC2=O)cc1OC
InChIInChI=1S/C23H23N3O5/c1-29-19-8-6-16(11-20(19)30-2)26-12-14(9-21(26)27)22(28)24-15-5-7-18-17(10-15)25-23(31-18)13-3-4-13/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3,(H,24,28)
InChIKeyXONVOTWGBNXWCO-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.71
Rot. Bonds6

About N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55620201) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55620201
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC NameN-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)Nc3ccc4oc(C5CC5)nc4c3)CC2=O)cc1OC
InChIInChI=1S/C23H23N3O5/c1-29-19-8-6-16(11-20(19)30-2)26-12-14(9-21(26)27)22(28)24-15-5-7-18-17(10-15)25-23(31-18)13-3-4-13/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3,(H,24,28)
InChIKeyXONVOTWGBNXWCO-UHFFFAOYSA-N
XLogP3.71
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-tert-butyl-1,3-benzoxazol-5-yl)-5-oxo-1-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 46424582
N-(2-tert-butyl-1,3-benzoxazol-5-yl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46424665
1-(3,4-dimethoxyphenyl)-5-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)pyrrolidine-3-carboxamide
CID 110608206
1-(2-methoxy-5-methylphenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 60520234
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46478090
(3S)-1-(3,4-dimethoxyphenyl)-N-(3-ethynylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51933943
1-(3,4-dimethoxyphenyl)-5-oxo-N-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 46578301
1-(2,3-dihydro-1H-inden-5-yl)-N-(2-methyl-1,3-benzoxazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 46581440
methyl 4-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189485
1-(3,4-dimethoxyphenyl)-N-(3,4-dipropoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55573017
(3S)-1-(2-methyl-1,3-benzoxazol-5-yl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 95098992
1-(3,4-dimethoxyphenyl)-N-(2-methyl-1,3-benzoxazol-7-yl)-5-oxopyrrolidine-3-carboxamide
CID 110609757

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 55620201) is N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)Nc3ccc4oc(C5CC5)nc4c3)CC2=O)cc1OC.
What is the InChIKey of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XONVOTWGBNXWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-29-19-8-6-16(11-20(19)30-2)26-12-14(9-21(26)27)22(28)24-15-5-7-18-17(10-15)25-23(31-18)13-3-4-13/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3,(H,24,28).
What are the key properties of N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 421.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55620201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).