(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

About (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 26345003) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name	(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID	26345003
Molecular Formula	C25H34N2O3
Molecular Weight	410.56 g/mol
Exact Mass	410.26
IUPAC Name	(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILES	O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1ccc3c(c1)OCCO3)CC2
InChI	InChI=1S/C25H34N2O3/c28-24(26-11-8-19-4-2-1-3-5-19)21-17-25(21)9-12-27(13-10-25)18-20-6-7-22-23(16-20)30-15-14-29-22/h4,6-7,16,21H,1-3,5,8-15,17-18H2,(H,26,28)/t21-/m1/s1
InChIKey	OHYRPAMMOVFDQN-OAQYLSRUSA-N
XLogP	4.07
TPSA	50.80 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 26345003) is (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCCC1=CCCCC1)[C@H]1CC12CCN(Cc1ccc3c(c1)OCCO3)CC2.

What is the InChIKey of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is OHYRPAMMOVFDQN-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H34N2O3/c28-24(26-11-8-19-4-2-1-3-5-19)21-17-25(21)9-12-27(13-10-25)18-20-6-7-22-23(16-20)30-15-14-29-22/h4,6-7,16,21H,1-3,5,8-15,17-18H2,(H,26,28)/t21-/m1/s1.

What are the key properties of (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 410.56 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(cyclohexen-1-yl)ethyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 26345003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).