[(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone

C22H27N3O3 — CID 164641041

IUPAC[(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
SMILESCc1oc(C(C)C)cc1C(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)c1ccncc1)C2
InChIInChI=1S/C22H27N3O3/c1-14(2)20-10-19(15(3)28-20)22(27)25-12-16-4-5-18(25)13-24(11-16)21(26)17-6-8-23-9-7-17/h6-10,14,16,18H,4-5,11-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyHUMSVIOHUCXCLC-AEFFLSMTSA-N
MW381.48 g/mol
LogP3.48
Rot. Bonds3

About [(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone

[(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone (PubChem CID 164641041) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
PubChem CID164641041
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
SMILESCc1oc(C(C)C)cc1C(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)c1ccncc1)C2
InChIInChI=1S/C22H27N3O3/c1-14(2)20-10-19(15(3)28-20)22(27)25-12-16-4-5-18(25)13-24(11-16)21(26)17-6-8-23-9-7-17/h6-10,14,16,18H,4-5,11-13H2,1-3H3/t16-,18+/m1/s1
InChIKeyHUMSVIOHUCXCLC-AEFFLSMTSA-N
XLogP3.48
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone (CID 164641041) is [(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone is Cc1oc(C(C)C)cc1C(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)c1ccncc1)C2.
What is the InChIKey of [(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
The InChIKey is HUMSVIOHUCXCLC-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14(2)20-10-19(15(3)28-20)22(27)25-12-16-4-5-18(25)13-24(11-16)21(26)17-6-8-23-9-7-17/h6-10,14,16,18H,4-5,11-13H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of [(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone?
[(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone has a molecular weight of 381.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6-(2-methyl-5-propan-2-ylfuran-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 164641041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).