N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide

C20H26N4O5 — CID 170070661

IUPACN-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide
SMILESCOc1cc2c(cc1N1CCN(C=O)CC1)CN(C(C)CCC(=O)NC=O)C2=O
InChIInChI=1S/C20H26N4O5/c1-14(3-4-19(27)21-12-25)24-11-15-9-17(18(29-2)10-16(15)20(24)28)23-7-5-22(13-26)6-8-23/h9-10,12-14H,3-8,11H2,1-2H3,(H,21,25,27)
InChIKeyWVVYOEPBOKNZEU-UHFFFAOYSA-N
MW402.45 g/mol
LogP0.37
Rot. Bonds8

About N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide

N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide (PubChem CID 170070661) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide.

Molecular Properties

Compound NameN-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide
PubChem CID170070661
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC NameN-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide
SMILESCOc1cc2c(cc1N1CCN(C=O)CC1)CN(C(C)CCC(=O)NC=O)C2=O
InChIInChI=1S/C20H26N4O5/c1-14(3-4-19(27)21-12-25)24-11-15-9-17(18(29-2)10-16(15)20(24)28)23-7-5-22(13-26)6-8-23/h9-10,12-14H,3-8,11H2,1-2H3,(H,21,25,27)
InChIKeyWVVYOEPBOKNZEU-UHFFFAOYSA-N
XLogP0.37
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide?
The IUPAC name of N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide (CID 170070661) is N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide.
What is the SMILES notation for N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide?
The canonical SMILES for N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide is COc1cc2c(cc1N1CCN(C=O)CC1)CN(C(C)CCC(=O)NC=O)C2=O.
What is the InChIKey of N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide?
The InChIKey is WVVYOEPBOKNZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-14(3-4-19(27)21-12-25)24-11-15-9-17(18(29-2)10-16(15)20(24)28)23-7-5-22(13-26)6-8-23/h9-10,12-14H,3-8,11H2,1-2H3,(H,21,25,27).
What are the key properties of N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide?
N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide has a molecular weight of 402.45 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 170070661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).