(3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine

C26H44N6 — CID 125043694

IUPAC(3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine
SMILESCc1ccc(C)n1-n1c(CCCN2CCC[C@H](C)C2)nnc1CCCN1CCC[C@H](C)C1
InChIInChI=1S/C26H44N6/c1-21-9-5-15-29(19-21)17-7-11-25-27-28-26(32(25)31-23(3)13-14-24(31)4)12-8-18-30-16-6-10-22(2)20-30/h13-14,21-22H,5-12,15-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyONAPOUAUOOJJDT-VXKWHMMOSA-N
MW440.68 g/mol
LogP4.34
Rot. Bonds9

About (3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine

(3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine (PubChem CID 125043694) has the molecular formula C26H44N6 and a molecular weight of 440.68 g/mol. Its IUPAC name is (3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine.

Molecular Properties

Compound Name(3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine
PubChem CID125043694
Molecular FormulaC26H44N6
Molecular Weight440.68 g/mol
Exact Mass440.36
IUPAC Name(3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine
SMILESCc1ccc(C)n1-n1c(CCCN2CCC[C@H](C)C2)nnc1CCCN1CCC[C@H](C)C1
InChIInChI=1S/C26H44N6/c1-21-9-5-15-29(19-21)17-7-11-25-27-28-26(32(25)31-23(3)13-14-24(31)4)12-8-18-30-16-6-10-22(2)20-30/h13-14,21-22H,5-12,15-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyONAPOUAUOOJJDT-VXKWHMMOSA-N
XLogP4.34
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine with MolForge

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Related Compounds

1-[3-(4-bromophenyl)propyl]-3-methylpiperidine
CID 175666594
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
1-(3-fluoropropyl)-3-methylpiperidine
CID 127497514
1-butyl-3-methylpiperidine;ethane
CID 143349503
4-methyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94061336
5-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-phenyl-1,2,4-oxadiazole
CID 52525759
4-[3-(3-methylpiperidin-1-yl)propyl]-2,3-dihydro-1H-pyridin-6-one
CID 135202248
3-(3-methylpiperidin-1-yl)propanethioamide
CID 24690100
(3S)-1-[3-(2-ethoxyphenoxy)propyl]-3-methylpiperidine
CID 2300052
3-methyl-1-propylpiperidine;propane
CID 145147959
ethane;3-methyl-1-propylpiperidine
CID 156729460
2-[2-(3-methylpiperidin-1-yl)ethyl]-1,3-thiazole-5-carbothioamide
CID 82424997

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine?
The IUPAC name of (3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine (CID 125043694) is (3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine.
What is the SMILES notation for (3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine?
The canonical SMILES for (3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine is Cc1ccc(C)n1-n1c(CCCN2CCC[C@H](C)C2)nnc1CCCN1CCC[C@H](C)C1.
What is the InChIKey of (3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine?
The InChIKey is ONAPOUAUOOJJDT-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H44N6/c1-21-9-5-15-29(19-21)17-7-11-25-27-28-26(32(25)31-23(3)13-14-24(31)4)12-8-18-30-16-6-10-22(2)20-30/h13-14,21-22H,5-12,15-20H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of (3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine?
(3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine has a molecular weight of 440.68 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-[4-(2,5-dimethylpyrrol-1-yl)-5-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1,2,4-triazol-3-yl]propyl]-3-methylpiperidine is sourced from PubChem (CID 125043694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).