benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate

C33H35N3O6 — CID 118284324

IUPACbenzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C33H35N3O6/c1-39-31-19-27(36-16-15-30(32(36)37)42-28-12-9-25(10-13-28)24-7-8-24)11-14-29(31)40-18-17-35-20-26(21-35)34-33(38)41-22-23-5-3-2-4-6-23/h2-6,9-15,19,24,26H,7-8,16-18,20-22H2,1H3,(H,34,38)
InChIKeyUQXWBLIJDORHFV-UHFFFAOYSA-N
MW569.66 g/mol
LogP4.87
Rot. Bonds12

About benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate

benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate (PubChem CID 118284324) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
PubChem CID118284324
Molecular FormulaC33H35N3O6
Molecular Weight569.66 g/mol
Exact Mass569.25
IUPAC Namebenzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C33H35N3O6/c1-39-31-19-27(36-16-15-30(32(36)37)42-28-12-9-25(10-13-28)24-7-8-24)11-14-29(31)40-18-17-35-20-26(21-35)34-33(38)41-22-23-5-3-2-4-6-23/h2-6,9-15,19,24,26H,7-8,16-18,20-22H2,1H3,(H,34,38)
InChIKeyUQXWBLIJDORHFV-UHFFFAOYSA-N
XLogP4.87
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
CID 118284326
1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
CID 118284379
acetylene;methanol;1-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
CID 144585868
4-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-2H-pyrrol-5-one
CID 118284335
4-(4-cyclopropylphenoxy)-1-[3-ethyl-4-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 118284339
(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one
CID 73387452
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one
CID 126651608
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464
benzyl N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 11175233
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
benzyl N-[3-(2,5-dimethoxyanilino)cyclobutyl]carbamate
CID 103392778
1-[4-[2-(cyclopentylamino)ethoxy]-3-methoxyphenyl]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione
CID 15983080

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate (CID 118284324) is benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate is COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate?
The InChIKey is UQXWBLIJDORHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-39-31-19-27(36-16-15-30(32(36)37)42-28-12-9-25(10-13-28)24-7-8-24)11-14-29(31)40-18-17-35-20-26(21-35)34-33(38)41-22-23-5-3-2-4-6-23/h2-6,9-15,19,24,26H,7-8,16-18,20-22H2,1H3,(H,34,38).
What are the key properties of benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate?
benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate has a molecular weight of 569.66 g/mol, XLogP of 4.87, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 118284324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).