1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride

C28H28ClN3O4 — CID 66642387

IUPAC1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
SMILESCl.O=C1N(CC2CCN(Cc3cccnc3)CC2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C28H27N3O4.ClH/c32-27-28(17-33-24-13-26-25(12-22(24)28)34-18-35-26)21-5-1-2-6-23(21)31(27)16-19-7-10-30(11-8-19)15-20-4-3-9-29-14-20;/h1-6,9,12-14,19H,7-8,10-11,15-18H2;1H
InChIKeyFWLCYWBAWQWLBM-UHFFFAOYSA-N
MW506.00 g/mol
LogP4.17
Rot. Bonds4

About 1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride

1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride (PubChem CID 66642387) has the molecular formula C28H28ClN3O4 and a molecular weight of 506.00 g/mol. Its IUPAC name is 1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride.

Molecular Properties

Compound Name1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
PubChem CID66642387
Molecular FormulaC28H28ClN3O4
Molecular Weight506.00 g/mol
Exact Mass505.18
IUPAC Name1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride
SMILESCl.O=C1N(CC2CCN(Cc3cccnc3)CC2)c2ccccc2C12COc1cc3c(cc12)OCO3
InChIInChI=1S/C28H27N3O4.ClH/c32-27-28(17-33-24-13-26-25(12-22(24)28)34-18-35-26)21-5-1-2-6-23(21)31(27)16-19-7-10-30(11-8-19)15-20-4-3-9-29-14-20;/h1-6,9,12-14,19H,7-8,10-11,15-18H2;1H
InChIKeyFWLCYWBAWQWLBM-UHFFFAOYSA-N
XLogP4.17
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
The IUPAC name of 1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride (CID 66642387) is 1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride.
What is the SMILES notation for 1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
The canonical SMILES for 1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride is Cl.O=C1N(CC2CCN(Cc3cccnc3)CC2)c2ccccc2C12COc1cc3c(cc12)OCO3.
What is the InChIKey of 1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
The InChIKey is FWLCYWBAWQWLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4.ClH/c32-27-28(17-33-24-13-26-25(12-22(24)28)34-18-35-26)21-5-1-2-6-23(21)31(27)16-19-7-10-30(11-8-19)15-20-4-3-9-29-14-20;/h1-6,9,12-14,19H,7-8,10-11,15-18H2;1H.
What are the key properties of 1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride?
1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride has a molecular weight of 506.00 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one;hydrochloride is sourced from PubChem (CID 66642387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).