3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

C20H28N2O3 — CID 139383180

IUPAC3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1(O)CC1)C2
InChIInChI=1S/C20H28N2O3/c1-25-20(15-5-2-4-14(10-15)18(21)23)16-6-3-7-17(20)12-22(11-16)13-19(24)8-9-19/h2,4-5,10,16-17,24H,3,6-9,11-13H2,1H3,(H2,21,23)
InChIKeyCTUVPBLIPBESJJ-UHFFFAOYSA-N
MW344.45 g/mol
LogP1.88
Rot. Bonds5

About 3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139383180) has the molecular formula C20H28N2O3 and a molecular weight of 344.45 g/mol. Its IUPAC name is 3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139383180
Molecular FormulaC20H28N2O3
Molecular Weight344.45 g/mol
Exact Mass344.21
IUPAC Name3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1(O)CC1)C2
InChIInChI=1S/C20H28N2O3/c1-25-20(15-5-2-4-14(10-15)18(21)23)16-6-3-7-17(20)12-22(11-16)13-19(24)8-9-19/h2,4-5,10,16-17,24H,3,6-9,11-13H2,1H3,(H2,21,23)
InChIKeyCTUVPBLIPBESJJ-UHFFFAOYSA-N
XLogP1.88
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139383180) is 3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(CC1(O)CC1)C2.
What is the InChIKey of 3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is CTUVPBLIPBESJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-25-20(15-5-2-4-14(10-15)18(21)23)16-6-3-7-17(20)12-22(11-16)13-19(24)8-9-19/h2,4-5,10,16-17,24H,3,6-9,11-13H2,1H3,(H2,21,23).
What are the key properties of 3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 344.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-hydroxycyclopropyl)methyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139383180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).