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

C26H34N4O7 — CID 141453537

IUPAC4-O-[[4-hydroxy-1-(oxan-4-yl)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)NCC1(O)CCN(C2CCOCC2)CC1
InChIInChI=1S/C26H34N4O7/c1-18(2)30-24(20-5-3-4-6-21(20)28-30)36-22(31)7-8-23(32)37-25(33)27-17-26(34)11-13-29(14-12-26)19-9-15-35-16-10-19/h3-8,18-19,34H,9-17H2,1-2H3,(H,27,33)/b8-7+
InChIKeyJKOOVGKDIOMWDU-BQYQJAHWSA-N
MW514.58 g/mol
LogP2.34
Rot. Bonds7

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

4-O-[[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate (PubChem CID 141453537) has the molecular formula C26H34N4O7 and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-O-[[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate
PubChem CID141453537
Molecular FormulaC26H34N4O7
Molecular Weight514.58 g/mol
Exact Mass514.24
IUPAC Name4-O-[[4-hydroxy-1-(oxan-4-yl)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)NCC1(O)CCN(C2CCOCC2)CC1
InChIInChI=1S/C26H34N4O7/c1-18(2)30-24(20-5-3-4-6-21(20)28-30)36-22(31)7-8-23(32)37-25(33)27-17-26(34)11-13-29(14-12-26)19-9-15-35-16-10-19/h3-8,18-19,34H,9-17H2,1-2H3,(H,27,33)/b8-7+
InChIKeyJKOOVGKDIOMWDU-BQYQJAHWSA-N
XLogP2.34
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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
oxalic acid;N-[1-(oxan-4-yl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 171354359
3-[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]-1-(2-propan-2-ylindazol-7-yl)propan-1-one
CID 160829370
propan-2-yl N-[(4-hydroxyoxan-4-yl)methyl]carbamate
CID 81131007
2,3-dihydroxybutanedioic acid;N-[1-[(4-hydroxyoxan-4-yl)methyl]piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 171352575
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 111486330
N-[4-hydroxy-1-(oxan-4-ylmethyl)piperidin-4-yl]-1-propan-2-ylindazole-3-carboxamide
CID 171346845
4-[4-(oxan-4-yl)piperazin-1-yl]quinoline
CID 172900616
ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 42120534
(2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 96564277
N-[(4-hydroxyoxan-4-yl)methyl]-1-methylindole-3-carboxamide
CID 79037076
2-(2-methoxyphenoxy)-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]acetamide
CID 91813001

Frequently Asked Questions

What is the IUPAC name of 4-O-[[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate?
The IUPAC name of 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) is 4-O-[[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-[[4-hydroxy-1-(oxan-4-yl)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)NCC1(O)CCN(C2CCOCC2)CC1.
What is the InChIKey of 4-O-[[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate?
The InChIKey is JKOOVGKDIOMWDU-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H34N4O7/c1-18(2)30-24(20-5-3-4-6-21(20)28-30)36-22(31)7-8-23(32)37-25(33)27-17-26(34)11-13-29(14-12-26)19-9-15-35-16-10-19/h3-8,18-19,34H,9-17H2,1-2H3,(H,27,33)/b8-7+.
What are the key properties of 4-O-[[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate?
4-O-[[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate has a molecular weight of 514.58 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[[4-hydroxy-1-(oxan-4-yl)piperidin-4-yl]methylcarbamoyl] 1-O-(2-propan-2-ylindazol-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 141453537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).