(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine

C110H147N9O8 — CID 161235172

IUPAC(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine
SMILESCC(=O)c1ccc(C(C)C)cn1.CC(C)c1ccc(CN)nc1.CC(C)c1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C)c1.CC(C)c1cncc(CCC(=O)[C@@H](C)C(C)C)c1.CC(C)c1cncc(CCC(=O)[C@@H](C)Cc2ccccc2)c1.CC(C)c1cncc(CCC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1.CCc1ccc(C(C)C)cn1.O=C=O
InChIInChI=1S/C23H28N2O3.C21H27N.C20H25NO.C16H25NO.C10H13NO.C10H15N.C9H14N2.CO2/c1-17(2)20-13-19(14-24-15-20)10-11-22(26)21-9-6-12-25(21)23(27)28-16-18-7-4-3-5-8-18;1-16(2)19-10-7-11-20(12-19)21-15-22(13-17(21)3)14-18-8-5-4-6-9-18;1-15(2)19-12-18(13-21-14-19)9-10-20(22)16(3)11-17-7-5-4-6-8-17;1-11(2)13(5)16(18)7-6-14-8-15(12(3)4)10-17-9-14;1-7(2)9-4-5-10(8(3)12)11-6-9;1-4-10-6-5-9(7-11-10)8(2)3;1-7(2)8-3-4-9(5-10)11-6-8;2-1-3/h3-5,7-8,13-15,17,21H,6,9-12,16H2,1-2H3;4-12,16-17,21H,13-15H2,1-3H3;4-8,12-16H,9-11H2,1-3H3;8-13H,6-7H2,1-5H3;4-7H,1-3H3;5-8H,4H2,1-3H3;3-4,6-7H,5,10H2,1-2H3;/t21-;17-,21-;16-;13-;;;;/m0000..../s1
InChIKeyUZGRAALLEKQRGZ-DSTNWSKCSA-N
MW1723.44 g/mol
LogP24.39
Rot. Bonds30

About (3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine

(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine (PubChem CID 161235172) has the molecular formula C110H147N9O8 and a molecular weight of 1723.44 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine
PubChem CID161235172
Molecular FormulaC110H147N9O8
Molecular Weight1723.44 g/mol
Exact Mass1722.14
IUPAC Name(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine
SMILESCC(=O)c1ccc(C(C)C)cn1.CC(C)c1ccc(CN)nc1.CC(C)c1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C)c1.CC(C)c1cncc(CCC(=O)[C@@H](C)C(C)C)c1.CC(C)c1cncc(CCC(=O)[C@@H](C)Cc2ccccc2)c1.CC(C)c1cncc(CCC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1.CCc1ccc(C(C)C)cn1.O=C=O
InChIInChI=1S/C23H28N2O3.C21H27N.C20H25NO.C16H25NO.C10H13NO.C10H15N.C9H14N2.CO2/c1-17(2)20-13-19(14-24-15-20)10-11-22(26)21-9-6-12-25(21)23(27)28-16-18-7-4-3-5-8-18;1-16(2)19-10-7-11-20(12-19)21-15-22(13-17(21)3)14-18-8-5-4-6-9-18;1-15(2)19-12-18(13-21-14-19)9-10-20(22)16(3)11-17-7-5-4-6-8-17;1-11(2)13(5)16(18)7-6-14-8-15(12(3)4)10-17-9-14;1-7(2)9-4-5-10(8(3)12)11-6-9;1-4-10-6-5-9(7-11-10)8(2)3;1-7(2)8-3-4-9(5-10)11-6-8;2-1-3/h3-5,7-8,13-15,17,21H,6,9-12,16H2,1-2H3;4-12,16-17,21H,13-15H2,1-3H3;4-8,12-16H,9-11H2,1-3H3;8-13H,6-7H2,1-5H3;4-7H,1-3H3;5-8H,4H2,1-3H3;3-4,6-7H,5,10H2,1-2H3;/t21-;17-,21-;16-;13-;;;;/m0000..../s1
InChIKeyUZGRAALLEKQRGZ-DSTNWSKCSA-N
XLogP24.39
TPSA238.56 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001723.44
LogP ≤ 524.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze (3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine?
The IUPAC name of (3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine (CID 161235172) is (3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine.
What is the SMILES notation for (3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine?
The canonical SMILES for (3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine is CC(=O)c1ccc(C(C)C)cn1.CC(C)c1ccc(CN)nc1.CC(C)c1cccc([C@H]2CN(Cc3ccccc3)C[C@@H]2C)c1.CC(C)c1cncc(CCC(=O)[C@@H](C)C(C)C)c1.CC(C)c1cncc(CCC(=O)[C@@H](C)Cc2ccccc2)c1.CC(C)c1cncc(CCC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1.CCc1ccc(C(C)C)cn1.O=C=O.
What is the InChIKey of (3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine?
The InChIKey is UZGRAALLEKQRGZ-DSTNWSKCSA-N. The full InChI is InChI=1S/C23H28N2O3.C21H27N.C20H25NO.C16H25NO.C10H13NO.C10H15N.C9H14N2.CO2/c1-17(2)20-13-19(14-24-15-20)10-11-22(26)21-9-6-12-25(21)23(27)28-16-18-7-4-3-5-8-18;1-16(2)19-10-7-11-20(12-19)21-15-22(13-17(21)3)14-18-8-5-4-6-9-18;1-15(2)19-12-18(13-21-14-19)9-10-20(22)16(3)11-17-7-5-4-6-8-17;1-11(2)13(5)16(18)7-6-14-8-15(12(3)4)10-17-9-14;1-7(2)9-4-5-10(8(3)12)11-6-9;1-4-10-6-5-9(7-11-10)8(2)3;1-7(2)8-3-4-9(5-10)11-6-8;2-1-3/h3-5,7-8,13-15,17,21H,6,9-12,16H2,1-2H3;4-12,16-17,21H,13-15H2,1-3H3;4-8,12-16H,9-11H2,1-3H3;8-13H,6-7H2,1-5H3;4-7H,1-3H3;5-8H,4H2,1-3H3;3-4,6-7H,5,10H2,1-2H3;/t21-;17-,21-;16-;13-;;;;/m0000..../s1.
What are the key properties of (3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine?
(3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine has a molecular weight of 1723.44 g/mol, XLogP of 24.39, 30 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-3-methyl-4-(3-propan-2-ylphenyl)pyrrolidine;benzyl (2S)-2-[3-(5-propan-2-yl-3-pyridinyl)propanoyl]pyrrolidine-1-carboxylate;carbon dioxide;(4S)-4,5-dimethyl-1-(5-propan-2-yl-3-pyridinyl)hexan-3-one;2-ethyl-5-propan-2-ylpyridine;(2S)-2-methyl-1-phenyl-5-(5-propan-2-yl-3-pyridinyl)pentan-3-one;1-(5-propan-2-yl-2-pyridinyl)ethanone;(5-propan-2-yl-2-pyridinyl)methanamine is sourced from PubChem (CID 161235172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).