(3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide

C26H26N2O6 — CID 125429313

IUPAC(3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide
SMILESO=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CN2CCC1CC2
InChIInChI=1S/C26H26N2O6/c29-21-11-24-23(33-14-34-24)9-18(21)17(19-13-32-22-4-2-1-3-16(22)26(19)31)10-25(30)27-20-12-28-7-5-15(20)6-8-28/h1-4,9,11,13,15,17,20,29H,5-8,10,12,14H2,(H,27,30)/t17-,20-/m0/s1
InChIKeySXSFVLBFSNIOJW-PXNSSMCTSA-N
MW462.50 g/mol
LogP2.96
Rot. Bonds5

About (3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide

(3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide (PubChem CID 125429313) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide.

Molecular Properties

Compound Name(3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide
PubChem CID125429313
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide
SMILESO=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CN2CCC1CC2
InChIInChI=1S/C26H26N2O6/c29-21-11-24-23(33-14-34-24)9-18(21)17(19-13-32-22-4-2-1-3-16(22)26(19)31)10-25(30)27-20-12-28-7-5-15(20)6-8-28/h1-4,9,11,13,15,17,20,29H,5-8,10,12,14H2,(H,27,30)/t17-,20-/m0/s1
InChIKeySXSFVLBFSNIOJW-PXNSSMCTSA-N
XLogP2.96
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)-3-(4-oxochromen-3-yl)propanamide
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(3S)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide
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(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-(4-oxochromen-3-yl)propanamide
CID 125428709
(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-oxochromen-3-yl)propanamide
CID 125429099
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanamide
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N-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenoxyacetamide
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N-(1-azabicyclo[2.2.2]octan-3-yl)-3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide?
The IUPAC name of (3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide (CID 125429313) is (3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide.
What is the SMILES notation for (3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide?
The canonical SMILES for (3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide is O=C(C[C@@H](c1cc2c(cc1O)OCO2)c1coc2ccccc2c1=O)N[C@H]1CN2CCC1CC2.
What is the InChIKey of (3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide?
The InChIKey is SXSFVLBFSNIOJW-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H26N2O6/c29-21-11-24-23(33-14-34-24)9-18(21)17(19-13-32-22-4-2-1-3-16(22)26(19)31)10-25(30)27-20-12-28-7-5-15(20)6-8-28/h1-4,9,11,13,15,17,20,29H,5-8,10,12,14H2,(H,27,30)/t17-,20-/m0/s1.
What are the key properties of (3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide?
(3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide has a molecular weight of 462.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3-(4-oxochromen-3-yl)propanamide is sourced from PubChem (CID 125429313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).