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

C27H36N4O6 — CID 141453534

IUPAC4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate
SMILESCC(C)n1nc2ccccc2c1OC(=O)/C=C/C(=O)OC(=O)NCC1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C27H36N4O6/c1-19(2)31-26(22-5-3-4-6-23(22)29-31)36-24(32)7-8-25(33)37-27(34)28-17-20-9-13-30(14-10-20)18-21-11-15-35-16-12-21/h3-8,19-21H,9-18H2,1-2H3,(H,28,34)/b8-7+
InChIKeyHVPAMGORVWQGCB-BQYQJAHWSA-N
MW512.61 g/mol
LogP3.47
Rot. Bonds8

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

4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate (PubChem CID 141453534) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate
PubChem CID141453534
Molecular FormulaC27H36N4O6
Molecular Weight512.61 g/mol
Exact Mass512.26
IUPAC Name4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate
SMILESCC(C)n1nc2ccccc2c1OC(=O)/C=C/C(=O)OC(=O)NCC1CCN(CC2CCOCC2)CC1
InChIInChI=1S/C27H36N4O6/c1-19(2)31-26(22-5-3-4-6-23(22)29-31)36-24(32)7-8-25(33)37-27(34)28-17-20-9-13-30(14-10-20)18-21-11-15-35-16-12-21/h3-8,19-21H,9-18H2,1-2H3,(H,28,34)/b8-7+
InChIKeyHVPAMGORVWQGCB-BQYQJAHWSA-N
XLogP3.47
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-O-(2-propan-2-ylindazol-3-yl) 4-O-[(1-propan-2-ylpiperidin-4-yl)methylcarbamoyl] (E)-but-2-enedioate
CID 141453527
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
N-[4-hydroxy-1-(oxan-4-ylmethyl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 171346845
3-[5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-1H-imidazol-2-yl]-1-propan-2-ylindazole
CID 141414783
1-(oxan-4-ylmethyl)-3-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]urea
CID 97275907
tert-butyl N-[[1-(cyclopropylmethyl)piperidin-4-yl]methyl]carbamate
CID 141128397
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
CID 60503666
4-hydroxy-1-(2-methylpropyl)-N-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-oxoquinoline-3-carboxamide
CID 54730248
tert-butyl N-[[1-[[1-(4-aminophenyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]carbamate
CID 171652249
N-(oxan-4-ylmethyl)-2-[2-(5-phenyl-1-propan-2-ylpyrazol-4-yl)-1,3-thiazol-4-yl]acetamide
CID 144521199
1-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
CID 44577899
1-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]cyclopentane-1-carboxamide
CID 44577903

Frequently Asked Questions

What is the IUPAC name of 4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate?
The IUPAC name of 4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate (CID 141453534) is 4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate is CC(C)n1nc2ccccc2c1OC(=O)/C=C/C(=O)OC(=O)NCC1CCN(CC2CCOCC2)CC1.
What is the InChIKey of 4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate?
The InChIKey is HVPAMGORVWQGCB-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-19(2)31-26(22-5-3-4-6-23(22)29-31)36-24(32)7-8-25(33)37-27(34)28-17-20-9-13-30(14-10-20)18-21-11-15-35-16-12-21/h3-8,19-21H,9-18H2,1-2H3,(H,28,34)/b8-7+.
What are the key properties of 4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate?
4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate has a molecular weight of 512.61 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 141453534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).