(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide

C27H29NO9 — CID 124891638

IUPAC(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C[C@H](c2cc(OC)c3c(c2OC)OCO3)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C27H29NO9/c1-15-11-20(29)23(27(31)37-15)18(13-22(30)28-10-9-16-5-7-17(32-2)8-6-16)19-12-21(33-3)25-26(24(19)34-4)36-14-35-25/h5-8,11-12,18,29H,9-10,13-14H2,1-4H3,(H,28,30)/t18-/m1/s1
InChIKeyXIBAZQZUYJLCDY-GOSISDBHSA-N
MW511.53 g/mol
LogP3.29
Rot. Bonds10

About (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide

(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 124891638) has the molecular formula C27H29NO9 and a molecular weight of 511.53 g/mol. Its IUPAC name is (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID124891638
Molecular FormulaC27H29NO9
Molecular Weight511.53 g/mol
Exact Mass511.18
IUPAC Name(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)C[C@H](c2cc(OC)c3c(c2OC)OCO3)c2c(O)cc(C)oc2=O)cc1
InChIInChI=1S/C27H29NO9/c1-15-11-20(29)23(27(31)37-15)18(13-22(30)28-10-9-16-5-7-17(32-2)8-6-16)19-12-21(33-3)25-26(24(19)34-4)36-14-35-25/h5-8,11-12,18,29H,9-10,13-14H2,1-4H3,(H,28,30)/t18-/m1/s1
InChIKeyXIBAZQZUYJLCDY-GOSISDBHSA-N
XLogP3.29
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 91973663
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122035
N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
CID 91973448
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 124891209
ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896722
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891028
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 91973526
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122676
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(4-methoxyphenyl)propanamide
CID 124891621
ethyl 5-[(1S)-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-[2-(4-hydroxyphenyl)ethylamino]-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 124896677
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122527
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124890969

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 124891638) is (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)C[C@H](c2cc(OC)c3c(c2OC)OCO3)c2c(O)cc(C)oc2=O)cc1.
What is the InChIKey of (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is XIBAZQZUYJLCDY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29NO9/c1-15-11-20(29)23(27(31)37-15)18(13-22(30)28-10-9-16-5-7-17(32-2)8-6-16)19-12-21(33-3)25-26(24(19)34-4)36-14-35-25/h5-8,11-12,18,29H,9-10,13-14H2,1-4H3,(H,28,30)/t18-/m1/s1.
What are the key properties of (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide?
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 511.53 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 124891638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).