1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

C20H22N4O5 — CID 166617816

IUPAC1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCOc1ccnc(N2C[C@H]3COC[C@@H]2CN(C(=O)c2ccc4c(c2)OCO4)C3)n1
InChIInChI=1S/C20H22N4O5/c1-26-18-4-5-21-20(22-18)24-8-13-7-23(9-15(24)11-27-10-13)19(25)14-2-3-16-17(6-14)29-12-28-16/h2-6,13,15H,7-12H2,1H3/t13-,15-/m0/s1
InChIKeyHOEVLFQDGMRLBL-ZFWWWQNUSA-N
MW398.42 g/mol
LogP1.19
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone

1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (PubChem CID 166617816) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
PubChem CID166617816
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
SMILESCOc1ccnc(N2C[C@H]3COC[C@@H]2CN(C(=O)c2ccc4c(c2)OCO4)C3)n1
InChIInChI=1S/C20H22N4O5/c1-26-18-4-5-21-20(22-18)24-8-13-7-23(9-15(24)11-27-10-13)19(25)14-2-3-16-17(6-14)29-12-28-16/h2-6,13,15H,7-12H2,1H3/t13-,15-/m0/s1
InChIKeyHOEVLFQDGMRLBL-ZFWWWQNUSA-N
XLogP1.19
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone (CID 166617816) is 1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is COc1ccnc(N2C[C@H]3COC[C@@H]2CN(C(=O)c2ccc4c(c2)OCO4)C3)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
The InChIKey is HOEVLFQDGMRLBL-ZFWWWQNUSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-26-18-4-5-21-20(22-18)24-8-13-7-23(9-15(24)11-27-10-13)19(25)14-2-3-16-17(6-14)29-12-28-16/h2-6,13,15H,7-12H2,1H3/t13-,15-/m0/s1.
What are the key properties of 1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone?
1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone has a molecular weight of 398.42 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[(1S,5R)-9-(4-methoxypyrimidin-2-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone is sourced from PubChem (CID 166617816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).