[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone

C25H24N2O3 — CID 175640704

IUPAC[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone
SMILESCc1ccc2[nH]cc(-c3cccc4cc(C(=O)N5CC[C@H](O)[C@@H](O)C5)ccc34)c2c1
InChIInChI=1S/C25H24N2O3/c1-15-5-8-22-20(11-15)21(13-26-22)19-4-2-3-16-12-17(6-7-18(16)19)25(30)27-10-9-23(28)24(29)14-27/h2-8,11-13,23-24,26,28-29H,9-10,14H2,1H3/t23-,24-/m0/s1
InChIKeyCMMVQKAPMAFGJQ-ZEQRLZLVSA-N
MW400.48 g/mol
LogP3.86
Rot. Bonds2

About [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone

[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone (PubChem CID 175640704) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone
PubChem CID175640704
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone
SMILESCc1ccc2[nH]cc(-c3cccc4cc(C(=O)N5CC[C@H](O)[C@@H](O)C5)ccc34)c2c1
InChIInChI=1S/C25H24N2O3/c1-15-5-8-22-20(11-15)21(13-26-22)19-4-2-3-16-12-17(6-7-18(16)19)25(30)27-10-9-23(28)24(29)14-27/h2-8,11-13,23-24,26,28-29H,9-10,14H2,1H3/t23-,24-/m0/s1
InChIKeyCMMVQKAPMAFGJQ-ZEQRLZLVSA-N
XLogP3.86
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone
CID 175645431
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[5-(2-methoxyquinolin-3-yl)naphthalen-2-yl]methanone
CID 176501286
2-fluoro-3-[6-[3-(2-hydroxypropan-2-yl)pyrrolidine-1-carbonyl]naphthalen-1-yl]benzoic acid
CID 175643836
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 133116929
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 133119917
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2,6-dimethylquinolin-4-yl)methanone
CID 133124655
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-(2-methoxypyrimidin-5-yl)naphthalen-2-yl]methanone
CID 172662609
[5-[2-(dimethylamino)phenyl]naphthalen-2-yl]-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 175643398
[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[5-(3-methylphenyl)naphthalen-2-yl]methanone
CID 175645819
6-(5-methyl-1H-indol-3-yl)pyridine-2-carboxylic acid
CID 82382362
N,N-diethyl-3-[6-[(3R)-3-fluoropyrrolidine-1-carbonyl]naphthalen-1-yl]benzamide
CID 172661171
[4-(5-fluoro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]-(3-methylphenyl)methanone
CID 113086866

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone (CID 175640704) is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone is Cc1ccc2[nH]cc(-c3cccc4cc(C(=O)N5CC[C@H](O)[C@@H](O)C5)ccc34)c2c1.
What is the InChIKey of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone?
The InChIKey is CMMVQKAPMAFGJQ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-15-5-8-22-20(11-15)21(13-26-22)19-4-2-3-16-12-17(6-7-18(16)19)25(30)27-10-9-23(28)24(29)14-27/h2-8,11-13,23-24,26,28-29H,9-10,14H2,1H3/t23-,24-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone?
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone has a molecular weight of 400.48 g/mol, XLogP of 3.86, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-[5-(5-methyl-1H-indol-3-yl)naphthalen-2-yl]methanone is sourced from PubChem (CID 175640704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).