1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone

C32H37N3O7 — CID 6667085

IUPAC1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCCCCO)C2)c2ccccc21
InChIInChI=1S/C32H37N3O7/c1-22(37)35-20-26(25-6-2-3-7-27(25)35)24-17-30(42-31(18-24)39-15-5-4-14-36)32(38)34-12-10-33(11-13-34)19-23-8-9-28-29(16-23)41-21-40-28/h2-3,6-9,16-17,20,24,31,36H,4-5,10-15,18-19,21H2,1H3/t24-,31+/m0/s1
InChIKeyVEIIHKZRZTVMHA-QXNWPYRLSA-N
MW575.66 g/mol
LogP3.88
Rot. Bonds9

About 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone

1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone (PubChem CID 6667085) has the molecular formula C32H37N3O7 and a molecular weight of 575.66 g/mol. Its IUPAC name is 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone
PubChem CID6667085
Molecular FormulaC32H37N3O7
Molecular Weight575.66 g/mol
Exact Mass575.26
IUPAC Name1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone
SMILESCC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCCCCO)C2)c2ccccc21
InChIInChI=1S/C32H37N3O7/c1-22(37)35-20-26(25-6-2-3-7-27(25)35)24-17-30(42-31(18-24)39-15-5-4-14-36)32(38)34-12-10-33(11-13-34)19-23-8-9-28-29(16-23)41-21-40-28/h2-3,6-9,16-17,20,24,31,36H,4-5,10-15,18-19,21H2,1H3/t24-,31+/m0/s1
InChIKeyVEIIHKZRZTVMHA-QXNWPYRLSA-N
XLogP3.88
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone (CID 6667085) is 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone is CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)O[C@@H](OCCCCO)C2)c2ccccc21.
What is the InChIKey of 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?
The InChIKey is VEIIHKZRZTVMHA-QXNWPYRLSA-N. The full InChI is InChI=1S/C32H37N3O7/c1-22(37)35-20-26(25-6-2-3-7-27(25)35)24-17-30(42-31(18-24)39-15-5-4-14-36)32(38)34-12-10-33(11-13-34)19-23-8-9-28-29(16-23)41-21-40-28/h2-3,6-9,16-17,20,24,31,36H,4-5,10-15,18-19,21H2,1H3/t24-,31+/m0/s1.
What are the key properties of 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?
1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone has a molecular weight of 575.66 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone is sourced from PubChem (CID 6667085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).