methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate

C30H39N3O5 — CID 67332761

IUPACmethyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCC(C(C)C)CC4)cc3)cccc2C1=O
InChIInChI=1S/C30H39N3O5/c1-20(2)23-13-15-32(16-14-23)17-21-7-9-22(10-8-21)19-38-27-6-4-5-24-25(27)18-33(30(24)36)26(29(31)35)11-12-28(34)37-3/h4-10,20,23,26H,11-19H2,1-3H3,(H2,31,35)
InChIKeyKFYGJHBFKGBHII-UHFFFAOYSA-N
MW521.66 g/mol
LogP3.90
Rot. Bonds11

About methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate

methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate (PubChem CID 67332761) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate
PubChem CID67332761
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Namemethyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate
SMILESCOC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCC(C(C)C)CC4)cc3)cccc2C1=O
InChIInChI=1S/C30H39N3O5/c1-20(2)23-13-15-32(16-14-23)17-21-7-9-22(10-8-21)19-38-27-6-4-5-24-25(27)18-33(30(24)36)26(29(31)35)11-12-28(34)37-3/h4-10,20,23,26H,11-19H2,1-3H3,(H2,31,35)
InChIKeyKFYGJHBFKGBHII-UHFFFAOYSA-N
XLogP3.90
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate?
The IUPAC name of methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate (CID 67332761) is methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate.
What is the SMILES notation for methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate?
The canonical SMILES for methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate is COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCC(C(C)C)CC4)cc3)cccc2C1=O.
What is the InChIKey of methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate?
The InChIKey is KFYGJHBFKGBHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-20(2)23-13-15-32(16-14-23)17-21-7-9-22(10-8-21)19-38-27-6-4-5-24-25(27)18-33(30(24)36)26(29(31)35)11-12-28(34)37-3/h4-10,20,23,26H,11-19H2,1-3H3,(H2,31,35).
What are the key properties of methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate?
methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate has a molecular weight of 521.66 g/mol, XLogP of 3.90, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-5-oxo-4-[3-oxo-7-[[4-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]pentanoate is sourced from PubChem (CID 67332761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).