N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane

C40H51N5O5 — CID 167630838

IUPACN,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane
SMILESCCC.COC(=O)c1ccccc1N1CC[C@@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccccc3C(=O)N(C)C)C2)nc1
InChIInChI=1S/C19H23N3O2.C18H20N2O3.C3H8/c1-14-8-9-18(20-12-14)24-15-10-11-22(13-15)17-7-5-4-6-16(17)19(23)21(2)3;1-13-7-8-17(19-11-13)23-14-9-10-20(12-14)16-6-4-3-5-15(16)18(21)22-2;1-3-2/h4-9,12,15H,10-11,13H2,1-3H3;3-8,11,14H,9-10,12H2,1-2H3;3H2,1-2H3/t15-;14-;/m11./s1
InChIKeyNTTUEBHEYIMKAW-JQEBXZGRSA-N
MW681.88 g/mol
LogP7.00
Rot. Bonds8

About N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane

N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane (PubChem CID 167630838) has the molecular formula C40H51N5O5 and a molecular weight of 681.88 g/mol. Its IUPAC name is N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane.

Molecular Properties

Compound NameN,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane
PubChem CID167630838
Molecular FormulaC40H51N5O5
Molecular Weight681.88 g/mol
Exact Mass681.39
IUPAC NameN,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane
SMILESCCC.COC(=O)c1ccccc1N1CC[C@@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccccc3C(=O)N(C)C)C2)nc1
InChIInChI=1S/C19H23N3O2.C18H20N2O3.C3H8/c1-14-8-9-18(20-12-14)24-15-10-11-22(13-15)17-7-5-4-6-16(17)19(23)21(2)3;1-13-7-8-17(19-11-13)23-14-9-10-20(12-14)16-6-4-3-5-15(16)18(21)22-2;1-3-2/h4-9,12,15H,10-11,13H2,1-3H3;3-8,11,14H,9-10,12H2,1-2H3;3H2,1-2H3/t15-;14-;/m11./s1
InChIKeyNTTUEBHEYIMKAW-JQEBXZGRSA-N
XLogP7.00
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane?
The IUPAC name of N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane (CID 167630838) is N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane.
What is the SMILES notation for N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane?
The canonical SMILES for N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane is CCC.COC(=O)c1ccccc1N1CC[C@@H](Oc2ccc(C)cn2)C1.Cc1ccc(O[C@@H]2CCN(c3ccccc3C(=O)N(C)C)C2)nc1.
What is the InChIKey of N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane?
The InChIKey is NTTUEBHEYIMKAW-JQEBXZGRSA-N. The full InChI is InChI=1S/C19H23N3O2.C18H20N2O3.C3H8/c1-14-8-9-18(20-12-14)24-15-10-11-22(13-15)17-7-5-4-6-16(17)19(23)21(2)3;1-13-7-8-17(19-11-13)23-14-9-10-20(12-14)16-6-4-3-5-15(16)18(21)22-2;1-3-2/h4-9,12,15H,10-11,13H2,1-3H3;3-8,11,14H,9-10,12H2,1-2H3;3H2,1-2H3/t15-;14-;/m11./s1.
What are the key properties of N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane?
N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane has a molecular weight of 681.88 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;methyl 2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzoate;propane is sourced from PubChem (CID 167630838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).