1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea

C25H31N5O2 — CID 11582872

IUPAC1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea
SMILESCNC(=O)N(CCN1CC2CN(Cc3ccc(C#N)cc3)CC(C1)O2)Cc1ccccc1
InChIInChI=1S/C25H31N5O2/c1-27-25(31)30(15-21-5-3-2-4-6-21)12-11-28-16-23-18-29(19-24(17-28)32-23)14-22-9-7-20(13-26)8-10-22/h2-10,23-24H,11-12,14-19H2,1H3,(H,27,31)
InChIKeyCJYQMWUTSAJBOT-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.28
Rot. Bonds7

About 1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea

1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea (PubChem CID 11582872) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea
PubChem CID11582872
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea
SMILESCNC(=O)N(CCN1CC2CN(Cc3ccc(C#N)cc3)CC(C1)O2)Cc1ccccc1
InChIInChI=1S/C25H31N5O2/c1-27-25(31)30(15-21-5-3-2-4-6-21)12-11-28-16-23-18-29(19-24(17-28)32-23)14-22-9-7-20(13-26)8-10-22/h2-10,23-24H,11-12,14-19H2,1H3,(H,27,31)
InChIKeyCJYQMWUTSAJBOT-UHFFFAOYSA-N
XLogP2.28
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea?
The IUPAC name of 1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea (CID 11582872) is 1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea.
What is the SMILES notation for 1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea?
The canonical SMILES for 1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea is CNC(=O)N(CCN1CC2CN(Cc3ccc(C#N)cc3)CC(C1)O2)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea?
The InChIKey is CJYQMWUTSAJBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-27-25(31)30(15-21-5-3-2-4-6-21)12-11-28-16-23-18-29(19-24(17-28)32-23)14-22-9-7-20(13-26)8-10-22/h2-10,23-24H,11-12,14-19H2,1H3,(H,27,31).
What are the key properties of 1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea?
1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea has a molecular weight of 433.56 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea is sourced from PubChem (CID 11582872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).