2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide

C25H35N5O3 — CID 167480600

IUPAC2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N1Cc2cc(N3CCC(N4CCN(C=O)CC4)CC3)ccc2C1=O
InChIInChI=1S/C25H35N5O3/c1-3-4-5-23(24(32)26-2)30-17-19-16-21(6-7-22(19)25(30)33)28-10-8-20(9-11-28)29-14-12-27(18-31)13-15-29/h3,6-7,16,18,20,23H,1,4-5,8-15,17H2,2H3,(H,26,32)
InChIKeyMQONMKHRGAETNE-UHFFFAOYSA-N
MW453.59 g/mol
LogP1.47
Rot. Bonds8

About 2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide

2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide (PubChem CID 167480600) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide.

Molecular Properties

Compound Name2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
PubChem CID167480600
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide
SMILESC=CCCC(C(=O)NC)N1Cc2cc(N3CCC(N4CCN(C=O)CC4)CC3)ccc2C1=O
InChIInChI=1S/C25H35N5O3/c1-3-4-5-23(24(32)26-2)30-17-19-16-21(6-7-22(19)25(30)33)28-10-8-20(9-11-28)29-14-12-27(18-31)13-15-29/h3,6-7,16,18,20,23H,1,4-5,8-15,17H2,2H3,(H,26,32)
InChIKeyMQONMKHRGAETNE-UHFFFAOYSA-N
XLogP1.47
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
2-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylhex-5-enamide
CID 170119033
2-[6-[4-[1-[3-(4-aminopiperidin-1-yl)sulfanylphenyl]azetidin-3-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 178004610
ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654
2-[6-[4-(2-azaspiro[3.3]heptan-6-yloxy)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
CID 178161675
N-methyl-2-(6-methyl-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl)hex-5-enamide
CID 164923758
N-methyl-5-oxo-2-[3-oxo-6-(3-oxopropyl)-1H-isoindol-2-yl]pentanamide
CID 163294263
tert-butyl N-[1-[3-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]sulfanylpiperidin-4-yl]carbamate
CID 164557408
2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167232625
(E)-2-[N-[1-[4-[4-[2-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]anilino]ethenyl]-N'-(7-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)carbamimidoyl]-N-prop-2-enylbut-2-enamide
CID 176966909
N,N-dimethyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 134580150
2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 170731571

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide?
The IUPAC name of 2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide (CID 167480600) is 2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide.
What is the SMILES notation for 2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide?
The canonical SMILES for 2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide is C=CCCC(C(=O)NC)N1Cc2cc(N3CCC(N4CCN(C=O)CC4)CC3)ccc2C1=O.
What is the InChIKey of 2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide?
The InChIKey is MQONMKHRGAETNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-3-4-5-23(24(32)26-2)30-17-19-16-21(6-7-22(19)25(30)33)28-10-8-20(9-11-28)29-14-12-27(18-31)13-15-29/h3,6-7,16,18,20,23H,1,4-5,8-15,17H2,2H3,(H,26,32).
What are the key properties of 2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide?
2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide has a molecular weight of 453.59 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-formylpiperazin-1-yl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methylhex-5-enamide is sourced from PubChem (CID 167480600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).