1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

C24H29N3O3 — CID 129107502

IUPAC1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc([C@H]2COc3ccc(C(C)C)nc3O2)cc1
InChIInChI=1S/C24H29N3O3/c1-15(2)21-8-9-22-24(25-21)30-23(14-29-22)18-6-4-17(5-7-18)11-26-12-20-10-19(26)13-27(20)16(3)28/h4-9,15,19-20,23H,10-14H2,1-3H3/t19-,20-,23+/m0/s1
InChIKeyQBURXMQVOXAOHO-SXWKCWPCSA-N
MW407.51 g/mol
LogP3.52
Rot. Bonds4

About 1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone

1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (PubChem CID 129107502) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
PubChem CID129107502
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc([C@H]2COc3ccc(C(C)C)nc3O2)cc1
InChIInChI=1S/C24H29N3O3/c1-15(2)21-8-9-22-24(25-21)30-23(14-29-22)18-6-4-17(5-7-18)11-26-12-20-10-19(26)13-27(20)16(3)28/h4-9,15,19-20,23H,10-14H2,1-3H3/t19-,20-,23+/m0/s1
InChIKeyQBURXMQVOXAOHO-SXWKCWPCSA-N
XLogP3.52
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The IUPAC name of 1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone (CID 129107502) is 1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is CC(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccc([C@H]2COc3ccc(C(C)C)nc3O2)cc1.
What is the InChIKey of 1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
The InChIKey is QBURXMQVOXAOHO-SXWKCWPCSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-15(2)21-8-9-22-24(25-21)30-23(14-29-22)18-6-4-17(5-7-18)11-26-12-20-10-19(26)13-27(20)16(3)28/h4-9,15,19-20,23H,10-14H2,1-3H3/t19-,20-,23+/m0/s1.
What are the key properties of 1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone?
1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone has a molecular weight of 407.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-5-[[4-[(3S)-6-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone is sourced from PubChem (CID 129107502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).