1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate

C24H32N4O5 — CID 141453527

IUPAC1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate
SMILESCC(C)N1CCC(CNC(=O)OC(=O)/C=C/C(=O)Oc2c3ccccc3nn2C(C)C)CC1
InChIInChI=1S/C24H32N4O5/c1-16(2)27-13-11-18(12-14-27)15-25-24(31)33-22(30)10-9-21(29)32-23-19-7-5-6-8-20(19)26-28(23)17(3)4/h5-10,16-18H,11-15H2,1-4H3,(H,25,31)/b10-9+
InChIKeyXHKBRFLOGGQSFQ-MDZDMXLPSA-N
MW456.54 g/mol
LogP3.45
Rot. Bonds7

About 1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate

1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate (PubChem CID 141453527) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate
PubChem CID141453527
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate
SMILESCC(C)N1CCC(CNC(=O)OC(=O)/C=C/C(=O)Oc2c3ccccc3nn2C(C)C)CC1
InChIInChI=1S/C24H32N4O5/c1-16(2)27-13-11-18(12-14-27)15-25-24(31)33-22(30)10-9-21(29)32-23-19-7-5-6-8-20(19)26-28(23)17(3)4/h5-10,16-18H,11-15H2,1-4H3,(H,25,31)/b10-9+
InChIKeyXHKBRFLOGGQSFQ-MDZDMXLPSA-N
XLogP3.45
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate
CID 141453534
4-O-[[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate
CID 141453537
tert-butyl N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate
CID 20801241
2-phenoxy-N-[(1-propan-2-ylpiperidin-4-yl)methyl]acetamide
CID 16895414
N'-[(2-methoxyphenyl)methyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]oxamide
CID 16886626
2-hydroxy-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 51094816
N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-indazole-3-carboxamide
CID 60598271
N'-(2-fluorophenyl)-N-[(1-propan-2-ylpiperidin-4-yl)methyl]oxamide
CID 16886603
N'-[(4-chlorophenyl)methyl]-N-[(1-propan-2-ylpiperidin-4-yl)methyl]oxamide
CID 16886576
2-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 51090077
4-methoxy-N-[(1-propan-2-ylpiperidin-4-yl)methyl]benzamide
CID 16895405
N-(piperidin-4-ylmethyl)-1-propan-2-ylindazole-3-carboxamide;vanadium
CID 159657353

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate (CID 141453527) is 1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate is CC(C)N1CCC(CNC(=O)OC(=O)/C=C/C(=O)Oc2c3ccccc3nn2C(C)C)CC1.
What is the InChIKey of 1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate?
The InChIKey is XHKBRFLOGGQSFQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-16(2)27-13-11-18(12-14-27)15-25-24(31)33-22(30)10-9-21(29)32-23-19-7-5-6-8-20(19)26-28(23)17(3)4/h5-10,16-18H,11-15H2,1-4H3,(H,25,31)/b10-9+.
What are the key properties of 1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate?
1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate has a molecular weight of 456.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate is sourced from PubChem (CID 141453527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).