(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C32H30N2O6 — CID 1150935

IUPAC(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H](c2ccc(OC)cc2)N(C(=O)[C@H]2COc3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C32H30N2O6/c1-37-25-16-12-22(13-17-25)20-33-31(35)30(23-14-18-26(38-2)19-15-23)34(24-8-4-3-5-9-24)32(36)29-21-39-27-10-6-7-11-28(27)40-29/h3-19,29-30H,20-21H2,1-2H3,(H,33,35)/t29-,30+/m1/s1
InChIKeyYHRSILMYCJXKRO-IHLOFXLRSA-N
MW538.60 g/mol
LogP4.93
Rot. Bonds9

About (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 1150935) has the molecular formula C32H30N2O6 and a molecular weight of 538.60 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID1150935
Molecular FormulaC32H30N2O6
Molecular Weight538.60 g/mol
Exact Mass538.21
IUPAC Name(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H](c2ccc(OC)cc2)N(C(=O)[C@H]2COc3ccccc3O2)c2ccccc2)cc1
InChIInChI=1S/C32H30N2O6/c1-37-25-16-12-22(13-17-25)20-33-31(35)30(23-14-18-26(38-2)19-15-23)34(24-8-4-3-5-9-24)32(36)29-21-39-27-10-6-7-11-28(27)40-29/h3-19,29-30H,20-21H2,1-2H3,(H,33,35)/t29-,30+/m1/s1
InChIKeyYHRSILMYCJXKRO-IHLOFXLRSA-N
XLogP4.93
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-benzyl-N-[(1R)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1150932
(3S)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 98097307
(3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1144322
(3S)-N-[(1R)-2-(benzylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1150886
(3R)-N-benzyl-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1144311
(3S)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1144330
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(3,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174254
(3R)-N-(3-hydroxyphenyl)-N-[(1R)-1-(4-hydroxyphenyl)-2-(3-methylbutylamino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 25307091
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenyl-2-(N-(2-thiophen-2-ylacetyl)anilino)acetamide
CID 1450044
(2R)-2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 40813142
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
(3S)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(furan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1174161

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 1150935) is (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1ccc(CNC(=O)[C@H](c2ccc(OC)cc2)N(C(=O)[C@H]2COc3ccccc3O2)c2ccccc2)cc1.
What is the InChIKey of (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YHRSILMYCJXKRO-IHLOFXLRSA-N. The full InChI is InChI=1S/C32H30N2O6/c1-37-25-16-12-22(13-17-25)20-33-31(35)30(23-14-18-26(38-2)19-15-23)34(24-8-4-3-5-9-24)32(36)29-21-39-27-10-6-7-11-28(27)40-29/h3-19,29-30H,20-21H2,1-2H3,(H,33,35)/t29-,30+/m1/s1.
What are the key properties of (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 1150935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).