[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone

C39H38N2O6 — CID 90264461

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 90264461) has the molecular formula C39H38N2O6 and a molecular weight of 630.74 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
• PubChem CID: 90264461
• Molecular Formula: C39H38N2O6
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.27
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
• SMILES: O=C(C1=C[C@H](c2ccc3c(c2)Cc2ccccc2-3)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C39H38N2O6/c42-23-26-5-7-27(8-6-26)24-44-38-21-31(29-10-11-34-32(18-29)19-30-3-1-2-4-33(30)34)20-37(47-38)39(43)41-15-13-40(14-16-41)22-28-9-12-35-36(17-28)46-25-45-35/h1-12,17-18,20,31,38,42H,13-16,19,21-25H2/t31-,38+/m0/s1
• InChIKey: VPQLHFUPHNREPL-VHRGECNRSA-N
• XLogP: 5.75
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone (CID 90264461) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone is O=C(C1=C[C@H](c2ccc3c(c2)Cc2ccccc2-3)C[C@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?

The InChIKey is VPQLHFUPHNREPL-VHRGECNRSA-N. The full InChI is InChI=1S/C39H38N2O6/c42-23-26-5-7-27(8-6-26)24-44-38-21-31(29-10-11-34-32(18-29)19-30-3-1-2-4-33(30)34)20-37(47-38)39(43)41-15-13-40(14-16-41)22-28-9-12-35-36(17-28)46-25-45-35/h1-12,17-18,20,31,38,42H,13-16,19,21-25H2/t31-,38+/m0/s1.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 630.74 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 90264461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).