9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

C30H32FN5O — CID 134459259

IUPAC9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCc1cc(F)cc(NC(=O)N2CC3CN(C)CC(C2)C3c2ccc(-c3ccc(CN)cc3C#N)cc2)c1
InChIInChI=1S/C30H32FN5O/c1-19-9-26(31)12-27(10-19)34-30(37)36-17-24-15-35(2)16-25(18-36)29(24)22-6-4-21(5-7-22)28-8-3-20(13-32)11-23(28)14-33/h3-12,24-25,29H,13,15-18,32H2,1-2H3,(H,34,37)
InChIKeyGYZAYVRRGBMAQN-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.94
Rot. Bonds4

About 9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide

9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 134459259) has the molecular formula C30H32FN5O and a molecular weight of 497.62 g/mol. Its IUPAC name is 9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
PubChem CID134459259
Molecular FormulaC30H32FN5O
Molecular Weight497.62 g/mol
Exact Mass497.26
IUPAC Name9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
SMILESCc1cc(F)cc(NC(=O)N2CC3CN(C)CC(C2)C3c2ccc(-c3ccc(CN)cc3C#N)cc2)c1
InChIInChI=1S/C30H32FN5O/c1-19-9-26(31)12-27(10-19)34-30(37)36-17-24-15-35(2)16-25(18-36)29(24)22-6-4-21(5-7-22)28-8-3-20(13-32)11-23(28)14-33/h3-12,24-25,29H,13,15-18,32H2,1-2H3,(H,34,37)
InChIKeyGYZAYVRRGBMAQN-UHFFFAOYSA-N
XLogP4.94
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide (CID 134459259) is 9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is Cc1cc(F)cc(NC(=O)N2CC3CN(C)CC(C2)C3c2ccc(-c3ccc(CN)cc3C#N)cc2)c1.
What is the InChIKey of 9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is GYZAYVRRGBMAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O/c1-19-9-26(31)12-27(10-19)34-30(37)36-17-24-15-35(2)16-25(18-36)29(24)22-6-4-21(5-7-22)28-8-3-20(13-32)11-23(28)14-33/h3-12,24-25,29H,13,15-18,32H2,1-2H3,(H,34,37).
What are the key properties of 9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide?
9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(aminomethyl)-2-cyanophenyl]phenyl]-N-(3-fluoro-5-methylphenyl)-7-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 134459259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).