N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

C27H32N4O5 — CID 170121129

IUPACN-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(OCc3ccc(C(=O)N4CCN(C)CC4)cc3)cccc2C1=O
InChIInChI=1S/C27H32N4O5/c1-28-25(33)23(6-4-16-32)31-17-22-21(27(31)35)5-3-7-24(22)36-18-19-8-10-20(11-9-19)26(34)30-14-12-29(2)13-15-30/h3,5,7-11,16,23H,4,6,12-15,17-18H2,1-2H3,(H,28,33)
InChIKeyXJRMVXGVYFXALB-UHFFFAOYSA-N
MW492.58 g/mol
LogP1.70
Rot. Bonds9

About N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (PubChem CID 170121129) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.

Molecular Properties

Compound NameN-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
PubChem CID170121129
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC NameN-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(OCc3ccc(C(=O)N4CCN(C)CC4)cc3)cccc2C1=O
InChIInChI=1S/C27H32N4O5/c1-28-25(33)23(6-4-16-32)31-17-22-21(27(31)35)5-3-7-24(22)36-18-19-8-10-20(11-9-19)26(34)30-14-12-29(2)13-15-30/h3,5,7-11,16,23H,4,6,12-15,17-18H2,1-2H3,(H,28,33)
InChIKeyXJRMVXGVYFXALB-UHFFFAOYSA-N
XLogP1.70
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 51.70
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-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The IUPAC name of N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (CID 170121129) is N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.
What is the SMILES notation for N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The canonical SMILES for N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2c(OCc3ccc(C(=O)N4CCN(C)CC4)cc3)cccc2C1=O.
What is the InChIKey of N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The InChIKey is XJRMVXGVYFXALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5/c1-28-25(33)23(6-4-16-32)31-17-22-21(27(31)35)5-3-7-24(22)36-18-19-8-10-20(11-9-19)26(34)30-14-12-29(2)13-15-30/h3,5,7-11,16,23H,4,6,12-15,17-18H2,1-2H3,(H,28,33).
What are the key properties of N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide has a molecular weight of 492.58 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[7-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 170121129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).