4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide

C28H36N4O4 — CID 90350125

IUPAC4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCc1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)ccc1CNC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C28H36N4O4/c1-21-18-22(6-7-23(21)19-29-27(35)32-14-12-30(13-15-32)16-17-33)26(34)31-10-8-28(9-11-31)25-5-3-2-4-24(25)20-36-28/h2-7,18,33H,8-17,19-20H2,1H3,(H,29,35)
InChIKeySTIVMQYDBQWKAB-UHFFFAOYSA-N
MW492.62 g/mol
LogP2.48
Rot. Bonds5

About 4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide

4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 90350125) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID90350125
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCc1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)ccc1CNC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C28H36N4O4/c1-21-18-22(6-7-23(21)19-29-27(35)32-14-12-30(13-15-32)16-17-33)26(34)31-10-8-28(9-11-31)25-5-3-2-4-24(25)20-36-28/h2-7,18,33H,8-17,19-20H2,1H3,(H,29,35)
InChIKeySTIVMQYDBQWKAB-UHFFFAOYSA-N
XLogP2.48
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide (CID 90350125) is 4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide is Cc1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)ccc1CNC(=O)N1CCN(CCO)CC1.
What is the InChIKey of 4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is STIVMQYDBQWKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-21-18-22(6-7-23(21)19-29-27(35)32-14-12-30(13-15-32)16-17-33)26(34)31-10-8-28(9-11-31)25-5-3-2-4-24(25)20-36-28/h2-7,18,33H,8-17,19-20H2,1H3,(H,29,35).
What are the key properties of 4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide?
4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 492.62 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-N-[[2-methyl-4-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 90350125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).