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

C36H37N3O7 — CID 6669960

IUPAC1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-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](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIInChI=1S/C36H37N3O7/c1-24(41)39-20-30(29-4-2-3-5-31(29)39)28-17-34(46-35(18-28)43-22-26-8-6-25(21-40)7-9-26)36(42)38-14-12-37(13-15-38)19-27-10-11-32-33(16-27)45-23-44-32/h2-11,16-17,20,28,35,40H,12-15,18-19,21-23H2,1H3/t28-,35+/m0/s1
InChIKeyPSPGCYIICWYRQU-JADSYQMUSA-N
MW623.71 g/mol
LogP4.80
Rot. Bonds8

About 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-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-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone (PubChem CID 6669960) has the molecular formula C36H37N3O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-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-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone
PubChem CID6669960
Molecular FormulaC36H37N3O7
Molecular Weight623.71 g/mol
Exact Mass623.26
IUPAC Name1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-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](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIInChI=1S/C36H37N3O7/c1-24(41)39-20-30(29-4-2-3-5-31(29)39)28-17-34(46-35(18-28)43-22-26-8-6-25(21-40)7-9-26)36(42)38-14-12-37(13-15-38)19-27-10-11-32-33(16-27)45-23-44-32/h2-11,16-17,20,28,35,40H,12-15,18-19,21-23H2,1H3/t28-,35+/m0/s1
InChIKeyPSPGCYIICWYRQU-JADSYQMUSA-N
XLogP4.80
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.71
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(hydroxymethyl)phenyl]methoxy]-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-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone (CID 6669960) is 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-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-(hydroxymethyl)phenyl]methoxy]-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-(hydroxymethyl)phenyl]methoxy]-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](OCc3ccc(CO)cc3)C2)c2ccccc21.
What is the InChIKey of 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone?
The InChIKey is PSPGCYIICWYRQU-JADSYQMUSA-N. The full InChI is InChI=1S/C36H37N3O7/c1-24(41)39-20-30(29-4-2-3-5-31(29)39)28-17-34(46-35(18-28)43-22-26-8-6-25(21-40)7-9-26)36(42)38-14-12-37(13-15-38)19-27-10-11-32-33(16-27)45-23-44-32/h2-11,16-17,20,28,35,40H,12-15,18-19,21-23H2,1H3/t28-,35+/m0/s1.
What are the key properties of 1-[3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-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-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone has a molecular weight of 623.71 g/mol, XLogP of 4.80, 8 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-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]indol-1-yl]ethanone is sourced from PubChem (CID 6669960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).