2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid

C17H22N4O3 — CID 67096737

IUPAC2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
SMILESN#Cc1ccc(CN2CC3CN(CCNC(=O)O)CC(C2)O3)cc1
InChIInChI=1S/C17H22N4O3/c18-7-13-1-3-14(4-2-13)8-21-11-15-9-20(6-5-19-17(22)23)10-16(12-21)24-15/h1-4,15-16,19H,5-6,8-12H2,(H,22,23)
InChIKeyYWBMCDHQLKCRMC-UHFFFAOYSA-N
MW330.39 g/mol
LogP0.71
Rot. Bonds5

About 2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid

2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid (PubChem CID 67096737) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
PubChem CID67096737
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
SMILESN#Cc1ccc(CN2CC3CN(CCNC(=O)O)CC(C2)O3)cc1
InChIInChI=1S/C17H22N4O3/c18-7-13-1-3-14(4-2-13)8-21-11-15-9-20(6-5-19-17(22)23)10-16(12-21)24-15/h1-4,15-16,19H,5-6,8-12H2,(H,22,23)
InChIKeyYWBMCDHQLKCRMC-UHFFFAOYSA-N
XLogP0.71
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid with MolForge

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Related Compounds

3-(4-cyanophenyl)-N-[2-[7-[2-(4-cyanophenyl)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]propanamide
CID 69401630
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
4-[[7-(3-aminopropyl)-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]benzonitrile
CID 68519084
4-cyano-N-[2-[7-[(2,6-difluorophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
CID 69401625
2-[7-[3-(2,4-dicyanophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 68925665
2-[7-[2-(4-cyano-2-fluorophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096712
2-[7-[3-(4-cyano-2-fluorophenoxy)propyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 68925723
N-benzyl-N-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]acetamide
CID 11524559
1-benzyl-1-[2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-3-methylurea
CID 11582872
4-cyano-N-[2-[7-[[3-(difluoromethoxy)phenyl]methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]benzamide
CID 69403329
tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129385175
N-benzyl-2-[7-[2-[(4-cyanophenyl)methylamino]-2-oxoethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]acetamide
CID 69401621

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid (CID 67096737) is 2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid is N#Cc1ccc(CN2CC3CN(CCNC(=O)O)CC(C2)O3)cc1.
What is the InChIKey of 2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
The InChIKey is YWBMCDHQLKCRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3/c18-7-13-1-3-14(4-2-13)8-21-11-15-9-20(6-5-19-17(22)23)10-16(12-21)24-15/h1-4,15-16,19H,5-6,8-12H2,(H,22,23).
What are the key properties of 2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid?
2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid has a molecular weight of 330.39 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid is sourced from PubChem (CID 67096737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).