methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate

C31H35N3O4 — CID 67306796

IUPACmethyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate
SMILESCCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)OC)C(C)C)C4)nc2)cc1
InChIInChI=1S/C31H35N3O4/c1-5-6-7-8-21-9-11-22(12-10-21)29(35)33-25-15-16-27(32-18-25)23-13-14-24-19-34(30(36)26(24)17-23)28(20(2)3)31(37)38-4/h9-18,20,28H,5-8,19H2,1-4H3,(H,33,35)
InChIKeyPZGFMBHLSQDULB-UHFFFAOYSA-N
MW513.64 g/mol
LogP5.89
Rot. Bonds10

About methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate

methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate (PubChem CID 67306796) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate
PubChem CID67306796
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Namemethyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate
SMILESCCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)OC)C(C)C)C4)nc2)cc1
InChIInChI=1S/C31H35N3O4/c1-5-6-7-8-21-9-11-22(12-10-21)29(35)33-25-15-16-27(32-18-25)23-13-14-24-19-34(30(36)26(24)17-23)28(20(2)3)31(37)38-4/h9-18,20,28H,5-8,19H2,1-4H3,(H,33,35)
InChIKeyPZGFMBHLSQDULB-UHFFFAOYSA-N
XLogP5.89
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate (CID 67306796) is methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate is CCCCCc1ccc(C(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)OC)C(C)C)C4)nc2)cc1.
What is the InChIKey of methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate?
The InChIKey is PZGFMBHLSQDULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-5-6-7-8-21-9-11-22(12-10-21)29(35)33-25-15-16-27(32-18-25)23-13-14-24-19-34(30(36)26(24)17-23)28(20(2)3)31(37)38-4/h9-18,20,28H,5-8,19H2,1-4H3,(H,33,35).
What are the key properties of methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate?
methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate has a molecular weight of 513.64 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[3-oxo-5-[5-[(4-pentylbenzoyl)amino]-2-pyridinyl]-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 67306796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).