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

C22H31ClN2O6 — CID 70949466

IUPAC6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCOc1c(Cl)cc(C(=O)NC[C@@H]2CCN(CC3CCCO3)CC2OC)c2c1OCCO2
InChIInChI=1S/C22H31ClN2O6/c1-27-18-13-25(12-15-4-3-7-29-15)6-5-14(18)11-24-22(26)16-10-17(23)20(28-2)21-19(16)30-8-9-31-21/h10,14-15,18H,3-9,11-13H2,1-2H3,(H,24,26)/t14-,15?,18?/m0/s1
InChIKeyURYBTSOENXSUSR-SYJJWHGVSA-N
MW454.95 g/mol
LogP2.37
Rot. Bonds7

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

6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (PubChem CID 70949466) has the molecular formula C22H31ClN2O6 and a molecular weight of 454.95 g/mol. Its IUPAC name is 6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
PubChem CID70949466
Molecular FormulaC22H31ClN2O6
Molecular Weight454.95 g/mol
Exact Mass454.19
IUPAC Name6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide
SMILESCOc1c(Cl)cc(C(=O)NC[C@@H]2CCN(CC3CCCO3)CC2OC)c2c1OCCO2
InChIInChI=1S/C22H31ClN2O6/c1-27-18-13-25(12-15-4-3-7-29-15)6-5-14(18)11-24-22(26)16-10-17(23)20(28-2)21-19(16)30-8-9-31-21/h10,14-15,18H,3-9,11-13H2,1-2H3,(H,24,26)/t14-,15?,18?/m0/s1
InChIKeyURYBTSOENXSUSR-SYJJWHGVSA-N
XLogP2.37
TPSA78.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The IUPAC name of 6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide (CID 70949466) is 6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide.
What is the SMILES notation for 6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The canonical SMILES for 6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is COc1c(Cl)cc(C(=O)NC[C@@H]2CCN(CC3CCCO3)CC2OC)c2c1OCCO2.
What is the InChIKey of 6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
The InChIKey is URYBTSOENXSUSR-SYJJWHGVSA-N. The full InChI is InChI=1S/C22H31ClN2O6/c1-27-18-13-25(12-15-4-3-7-29-15)6-5-14(18)11-24-22(26)16-10-17(23)20(28-2)21-19(16)30-8-9-31-21/h10,14-15,18H,3-9,11-13H2,1-2H3,(H,24,26)/t14-,15?,18?/m0/s1.
What are the key properties of 6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide?
6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide has a molecular weight of 454.95 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-N-[[(4S)-3-methoxy-1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydro-1,4-benzodioxine-8-carboxamide is sourced from PubChem (CID 70949466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).