(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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

C153H201N11O11 — CID 158944828

IUPAC(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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)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](C)Cc2ccccc2)c1.CC(C)c1cncc(CCC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1.CCc1ccc(C(C)C)cn1.COC(=O)[C@H]1CN(Cc2ccccc2)CC1c1ccc(C(C)C)cc1.C[C@H]1CN(Cc2ccccc2)CC1c1cccc(C(C)(C)C)c1.O=C=O
InChIInChI=1S/C23H28N2O3.C22H27NO2.C22H29N.2C20H25NO.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)18-9-11-19(12-10-18)20-14-23(15-21(20)22(24)25-3)13-17-7-5-4-6-8-17;1-17-14-23(15-18-9-6-5-7-10-18)16-21(17)19-11-8-12-20(13-19)22(2,3)4;2*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;4-12,16,20-21H,13-15H2,1-3H3;5-13,17,21H,14-16H2,1-4H3;2*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-;20?,21-;17-,21?;2*16-;13-;;;;/m000000..../s1
InChIKeyJKRQHUWWYHUORM-UCEHGZLLSA-N
MW2370.36 g/mol
LogP33.35
Rot. Bonds41

About (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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

(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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 158944828) has the molecular formula C153H201N11O11 and a molecular weight of 2370.36 g/mol. Its IUPAC name is (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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 CID158944828
Molecular FormulaC153H201N11O11
Molecular Weight2370.36 g/mol
Exact Mass2368.55
IUPAC Name(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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)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](C)Cc2ccccc2)c1.CC(C)c1cncc(CCC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1.CCc1ccc(C(C)C)cn1.COC(=O)[C@H]1CN(Cc2ccccc2)CC1c1ccc(C(C)C)cc1.C[C@H]1CN(Cc2ccccc2)CC1c1cccc(C(C)(C)C)c1.O=C=O
InChIInChI=1S/C23H28N2O3.C22H27NO2.C22H29N.2C20H25NO.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)18-9-11-19(12-10-18)20-14-23(15-21(20)22(24)25-3)13-17-7-5-4-6-8-17;1-17-14-23(15-18-9-6-5-7-10-18)16-21(17)19-11-8-12-20(13-19)22(2,3)4;2*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;4-12,16,20-21H,13-15H2,1-3H3;5-13,17,21H,14-16H2,1-4H3;2*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-;20?,21-;17-,21?;2*16-;13-;;;;/m000000..../s1
InChIKeyJKRQHUWWYHUORM-UCEHGZLLSA-N
XLogP33.35
TPSA298.06 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds41
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002370.36
LogP ≤ 533.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Analyze (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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 (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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 (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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 158944828) is (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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 (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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 (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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)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](C)Cc2ccccc2)c1.CC(C)c1cncc(CCC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1.CCc1ccc(C(C)C)cn1.COC(=O)[C@H]1CN(Cc2ccccc2)CC1c1ccc(C(C)C)cc1.C[C@H]1CN(Cc2ccccc2)CC1c1cccc(C(C)(C)C)c1.O=C=O.
What is the InChIKey of (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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 JKRQHUWWYHUORM-UCEHGZLLSA-N. The full InChI is InChI=1S/C23H28N2O3.C22H27NO2.C22H29N.2C20H25NO.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)18-9-11-19(12-10-18)20-14-23(15-21(20)22(24)25-3)13-17-7-5-4-6-8-17;1-17-14-23(15-18-9-6-5-7-10-18)16-21(17)19-11-8-12-20(13-19)22(2,3)4;2*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;4-12,16,20-21H,13-15H2,1-3H3;5-13,17,21H,14-16H2,1-4H3;2*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-;20?,21-;17-,21?;2*16-;13-;;;;/m000000..../s1.
What are the key properties of (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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?
(4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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 2370.36 g/mol, XLogP of 33.35, 41 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-3-(3-tert-butylphenyl)-4-methylpyrrolidine;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;methyl (3R)-1-benzyl-4-(4-propan-2-ylphenyl)pyrrolidine-3-carboxylate;bis((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 158944828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).