5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide

C21H30ClN3O5 — CID 70949908

About 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide

5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 70949908) has the molecular formula C21H30ClN3O5 and a molecular weight of 439.94 g/mol. Its IUPAC name is 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide
• PubChem CID: 70949908
• Molecular Formula: C21H30ClN3O5
• Molecular Weight: 439.94 g/mol
• Exact Mass: 439.19
• IUPAC Name: 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide
• SMILES: CNc1cc(C(=O)NC[C@@H]2CCN(CC3CCCO3)CC2O)c2c(c1Cl)OCCO2
• InChI: InChI=1S/C21H30ClN3O5/c1-23-16-9-15(19-20(18(16)22)30-8-7-29-19)21(27)24-10-13-4-5-25(12-17(13)26)11-14-3-2-6-28-14/h9,13-14,17,23,26H,2-8,10-12H2,1H3,(H,24,27)/t13-,14?,17?/m0/s1
• InChIKey: CECSWYDNMOKVJX-CBCUQQMYSA-N
• XLogP: 1.74
• TPSA: 92.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.94
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

The IUPAC name of 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 70949908) is 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

What is the SMILES notation for 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

The canonical SMILES for 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide is CNc1cc(C(=O)NC[C@@H]2CCN(CC3CCCO3)CC2O)c2c(c1Cl)OCCO2.

What is the InChIKey of 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

The InChIKey is CECSWYDNMOKVJX-CBCUQQMYSA-N. The full InChI is InChI=1S/C21H30ClN3O5/c1-23-16-9-15(19-20(18(16)22)30-8-7-29-19)21(27)24-10-13-4-5-25(12-17(13)26)11-14-3-2-6-28-14/h9,13-14,17,23,26H,2-8,10-12H2,1H3,(H,24,27)/t13-,14?,17?/m0/s1.

What are the key properties of 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide?

5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 439.94 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[[(4S)-3-hydroxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-6-(methylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 70949908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).