[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone

C19H31N3O2 — CID 50985107

IUPAC[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone
SMILESCCc1oc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)cc1CN(CC)CC
InChIInChI=1S/C19H31N3O2/c1-4-17-14(12-21(5-2)6-3)11-18(24-17)19(23)22-10-9-15-7-8-16(13-22)20-15/h11,15-16,20H,4-10,12-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyRUSCHBYGRKYDKQ-CVEARBPZSA-N
MW333.48 g/mol
LogP2.65
Rot. Bonds6

About [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone

[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone (PubChem CID 50985107) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone.

Molecular Properties

Compound Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone
PubChem CID50985107
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone
SMILESCCc1oc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)cc1CN(CC)CC
InChIInChI=1S/C19H31N3O2/c1-4-17-14(12-21(5-2)6-3)11-18(24-17)19(23)22-10-9-15-7-8-16(13-22)20-15/h11,15-16,20H,4-10,12-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyRUSCHBYGRKYDKQ-CVEARBPZSA-N
XLogP2.65
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone?
The IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone (CID 50985107) is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone.
What is the SMILES notation for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone?
The canonical SMILES for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone is CCc1oc(C(=O)N2CC[C@H]3CC[C@@H](C2)N3)cc1CN(CC)CC.
What is the InChIKey of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone?
The InChIKey is RUSCHBYGRKYDKQ-CVEARBPZSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-4-17-14(12-21(5-2)6-3)11-18(24-17)19(23)22-10-9-15-7-8-16(13-22)20-15/h11,15-16,20H,4-10,12-13H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone?
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone has a molecular weight of 333.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-[4-(diethylaminomethyl)-5-ethylfuran-2-yl]methanone is sourced from PubChem (CID 50985107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).