5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride

C36H41ClN8O4 — CID 167663627

IUPAC5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride
SMILESCc1ccc(O[C@@H]2CCN(c3ccc(C#N)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@@H]2CCN(c3ccc(CN)cc3C(N)=O)C2)nc1.Cl
InChIInChI=1S/C18H22N4O2.C18H18N4O2.ClH/c2*1-12-2-5-17(21-10-12)24-14-6-7-22(11-14)16-4-3-13(9-19)8-15(16)18(20)23;/h2-5,8,10,14H,6-7,9,11,19H2,1H3,(H2,20,23);2-5,8,10,14H,6-7,11H2,1H3,(H2,20,23);1H/t2*14-;/m11./s1
InChIKeyDPWGLVJWFWRUAO-XZPBZCASSA-N
MW685.23 g/mol
LogP4.05
Rot. Bonds9

About 5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride

5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride (PubChem CID 167663627) has the molecular formula C36H41ClN8O4 and a molecular weight of 685.23 g/mol. Its IUPAC name is 5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride
PubChem CID167663627
Molecular FormulaC36H41ClN8O4
Molecular Weight685.23 g/mol
Exact Mass684.29
IUPAC Name5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride
SMILESCc1ccc(O[C@@H]2CCN(c3ccc(C#N)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@@H]2CCN(c3ccc(CN)cc3C(N)=O)C2)nc1.Cl
InChIInChI=1S/C18H22N4O2.C18H18N4O2.ClH/c2*1-12-2-5-17(21-10-12)24-14-6-7-22(11-14)16-4-3-13(9-19)8-15(16)18(20)23;/h2-5,8,10,14H,6-7,9,11,19H2,1H3,(H2,20,23);2-5,8,10,14H,6-7,11H2,1H3,(H2,20,23);1H/t2*14-;/m11./s1
InChIKeyDPWGLVJWFWRUAO-XZPBZCASSA-N
XLogP4.05
TPSA186.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.23
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride with MolForge

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Related Compounds

US9546152, example 29
CID 74222492
Orexin receptor antagonist 18
CID 71526394
(S)-5-(trifluoromethyl)-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814447
(S)-5-benzyl-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814775
(S)-5-(pyridin-3-yl)-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156814804
(S)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxamide
CID 156814881
(S)-4''-fluoro-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxamide
CID 156815039
(S)-5-benzoyl-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156815524
(S)-5-(pyridin-4-yl)-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 156815655
(S)-5-(pyridin-2-yl)-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)
CID 156815680
(R)-4-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)biphenyl-3-carboxamide
CID 166004201
(R)-5-(trifluoromethyl)-2-(3-(5-(trifluoromethyl)pyridin-2-yloxy)pyrrolidin-1-yl)benzamide
CID 166004209

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride?
The IUPAC name of 5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride (CID 167663627) is 5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride.
What is the SMILES notation for 5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride?
The canonical SMILES for 5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride is Cc1ccc(O[C@@H]2CCN(c3ccc(C#N)cc3C(N)=O)C2)nc1.Cc1ccc(O[C@@H]2CCN(c3ccc(CN)cc3C(N)=O)C2)nc1.Cl.
What is the InChIKey of 5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride?
The InChIKey is DPWGLVJWFWRUAO-XZPBZCASSA-N. The full InChI is InChI=1S/C18H22N4O2.C18H18N4O2.ClH/c2*1-12-2-5-17(21-10-12)24-14-6-7-22(11-14)16-4-3-13(9-19)8-15(16)18(20)23;/h2-5,8,10,14H,6-7,9,11,19H2,1H3,(H2,20,23);2-5,8,10,14H,6-7,11H2,1H3,(H2,20,23);1H/t2*14-;/m11./s1.
What are the key properties of 5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride?
5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride has a molecular weight of 685.23 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;hydrochloride is sourced from PubChem (CID 167663627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).