1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid

C54H80N6O5 — CID 167610227

IUPAC1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)c1cccnc1.CCC(=O)c1ccc(C[C@@H](CN)N(C)C)c(C)c1.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](CC(C)C)c2cccnc2)N(C)C)c(C)c1
InChIInChI=1S/C27H39N3O2.C15H24N2O.C12H17NO2/c1-7-26(31)22-11-10-21(20(4)14-22)15-25(30(5)6)18-29-27(32)16-24(13-19(2)3)23-9-8-12-28-17-23;1-5-15(18)13-7-6-12(11(2)8-13)9-14(10-16)17(3)4;1-9(2)6-11(7-12(14)15)10-4-3-5-13-8-10/h8-12,14,17,19,24-25H,7,13,15-16,18H2,1-6H3,(H,29,32);6-8,14H,5,9-10,16H2,1-4H3;3-5,8-9,11H,6-7H2,1-2H3,(H,14,15)/t24-,25+;14-;11-/m101/s1
InChIKeyKYAAJDNRFFTPRE-RDCBUNITSA-N
MW893.27 g/mol
LogP9.50
Rot. Bonds23

About 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid

1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid (PubChem CID 167610227) has the molecular formula C54H80N6O5 and a molecular weight of 893.27 g/mol. Its IUPAC name is 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid.

Molecular Properties

Compound Name1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid
PubChem CID167610227
Molecular FormulaC54H80N6O5
Molecular Weight893.27 g/mol
Exact Mass892.62
IUPAC Name1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid
SMILESCC(C)C[C@H](CC(=O)O)c1cccnc1.CCC(=O)c1ccc(C[C@@H](CN)N(C)C)c(C)c1.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](CC(C)C)c2cccnc2)N(C)C)c(C)c1
InChIInChI=1S/C27H39N3O2.C15H24N2O.C12H17NO2/c1-7-26(31)22-11-10-21(20(4)14-22)15-25(30(5)6)18-29-27(32)16-24(13-19(2)3)23-9-8-12-28-17-23;1-5-15(18)13-7-6-12(11(2)8-13)9-14(10-16)17(3)4;1-9(2)6-11(7-12(14)15)10-4-3-5-13-8-10/h8-12,14,17,19,24-25H,7,13,15-16,18H2,1-6H3,(H,29,32);6-8,14H,5,9-10,16H2,1-4H3;3-5,8-9,11H,6-7H2,1-2H3,(H,14,15)/t24-,25+;14-;11-/m101/s1
InChIKeyKYAAJDNRFFTPRE-RDCBUNITSA-N
XLogP9.50
TPSA158.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.27
LogP ≤ 59.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid with MolForge

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Related Compounds

(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-(4-fluorophenyl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-(4-fluorophenyl)propanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-ylpropanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-ylpropanamide;(3S)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-4,4-dimethyl-3-pyridin-3-ylpentanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-4,4-dimethyl-3-pyridin-3-ylpentanamide
CID 167601064
(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide
CID 167566287
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-chlorophenol;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-methyl-3-pyridin-3-ylpentanamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167700769
N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-pyridin-4-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167662471
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167556170
4-cyclopropyl-N-[2-(dimethylamino)-3-(4-hydroxy-2,6-dimethylphenyl)propyl]-3-pyridin-3-ylbutanamide
CID 175526198
(3S)-3-(5-chloro-2-pyridinyl)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-[1-(trifluoromethyl)cyclopropyl]propanamide
CID 167668016
4-[(2S)-3-amino-2-(dimethylamino)propyl]phenol;N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanamide;3-pyridin-3-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 167573804
4-[3-amino-2-(dimethylamino)propyl]-N,3-dimethylbenzamide
CID 165405062
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluoro-3-methylbenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoyl]amino]propyl]-2-fluoro-3-methylbenzamide;(3R)-3-(5-fluoro-3-pyridinyl)-4,4-dimethylpentanoic acid
CID 167615053
N-[2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
CID 174189165
(3R)-N-[(2S)-2-(dimethylamino)-3-(4-methyl-1H-indazol-5-yl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
CID 166025385

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid?
The IUPAC name of 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid (CID 167610227) is 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid.
What is the SMILES notation for 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid?
The canonical SMILES for 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid is CC(C)C[C@H](CC(=O)O)c1cccnc1.CCC(=O)c1ccc(C[C@@H](CN)N(C)C)c(C)c1.CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](CC(C)C)c2cccnc2)N(C)C)c(C)c1.
What is the InChIKey of 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid?
The InChIKey is KYAAJDNRFFTPRE-RDCBUNITSA-N. The full InChI is InChI=1S/C27H39N3O2.C15H24N2O.C12H17NO2/c1-7-26(31)22-11-10-21(20(4)14-22)15-25(30(5)6)18-29-27(32)16-24(13-19(2)3)23-9-8-12-28-17-23;1-5-15(18)13-7-6-12(11(2)8-13)9-14(10-16)17(3)4;1-9(2)6-11(7-12(14)15)10-4-3-5-13-8-10/h8-12,14,17,19,24-25H,7,13,15-16,18H2,1-6H3,(H,29,32);6-8,14H,5,9-10,16H2,1-4H3;3-5,8-9,11H,6-7H2,1-2H3,(H,14,15)/t24-,25+;14-;11-/m101/s1.
What are the key properties of 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid?
1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid has a molecular weight of 893.27 g/mol, XLogP of 9.50, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-3-methylphenyl]propan-1-one;(3R)-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-5-methyl-3-pyridin-3-ylhexanamide;(3R)-5-methyl-3-pyridin-3-ylhexanoic acid is sourced from PubChem (CID 167610227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).