(3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C29H30N2O7 — CID 1174447

About (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1174447) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 1174447
• Molecular Formula: C29H30N2O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.21
• IUPAC Name: (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)[C@@H]2COc3ccccc3O2)c2ccc3c(c2)OCO3)o1
• InChI: InChI=1S/C29H30N2O7/c1-18-11-13-24(37-18)27(28(32)30-19-7-3-2-4-8-19)31(20-12-14-22-25(15-20)36-17-35-22)29(33)26-16-34-21-9-5-6-10-23(21)38-26/h5-6,9-15,19,26-27H,2-4,7-8,16-17H2,1H3,(H,30,32)/t26-,27-/m0/s1
• InChIKey: WOJHTOVONSLLAC-SVBPBHIXSA-N
• XLogP: 4.68
• TPSA: 99.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1174447) is (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc([C@@H](C(=O)NC2CCCCC2)N(C(=O)[C@@H]2COc3ccccc3O2)c2ccc3c(c2)OCO3)o1.

What is the InChIKey of (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is WOJHTOVONSLLAC-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-18-11-13-24(37-18)27(28(32)30-19-7-3-2-4-8-19)31(20-12-14-22-25(15-20)36-17-35-22)29(33)26-16-34-21-9-5-6-10-23(21)38-26/h5-6,9-15,19,26-27H,2-4,7-8,16-17H2,1H3,(H,30,32)/t26-,27-/m0/s1.

What are the key properties of (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

(3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1,3-benzodioxol-5-yl)-N-[(1S)-2-(cyclohexylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1174447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).