4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide

C25H29N3O5 — CID 52999067

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide
SMILESCC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)NC2COc3ccccc3C2)CC1
InChIInChI=1S/C25H29N3O5/c1-25(23(29)26-14-17-6-7-21-22(12-17)33-16-32-21)8-10-28(11-9-25)24(30)27-19-13-18-4-2-3-5-20(18)31-15-19/h2-7,12,19H,8-11,13-16H2,1H3,(H,26,29)(H,27,30)
InChIKeyNWASDBDEMNPQSN-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.85
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide

4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide (PubChem CID 52999067) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide
PubChem CID52999067
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide
SMILESCC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)NC2COc3ccccc3C2)CC1
InChIInChI=1S/C25H29N3O5/c1-25(23(29)26-14-17-6-7-21-22(12-17)33-16-32-21)8-10-28(11-9-25)24(30)27-19-13-18-4-2-3-5-20(18)31-15-19/h2-7,12,19H,8-11,13-16H2,1H3,(H,26,29)(H,27,30)
InChIKeyNWASDBDEMNPQSN-UHFFFAOYSA-N
XLogP2.85
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide (CID 52999067) is 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide is CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)NC2COc3ccccc3C2)CC1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide?
The InChIKey is NWASDBDEMNPQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-25(23(29)26-14-17-6-7-21-22(12-17)33-16-32-21)8-10-28(11-9-25)24(30)27-19-13-18-4-2-3-5-20(18)31-15-19/h2-7,12,19H,8-11,13-16H2,1H3,(H,26,29)(H,27,30).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide?
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide has a molecular weight of 451.52 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(3,4-dihydro-2H-chromen-3-yl)-4-methylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 52999067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).