4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine

C20H30N4OS — CID 153397459

IUPAC4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCSN1CCC(c2c[nH]c3nccc(OCC4(C)CCNCC4)c23)CC1
InChIInChI=1S/C20H30N4OS/c1-20(6-9-21-10-7-20)14-25-17-3-8-22-19-18(17)16(13-23-19)15-4-11-24(26-2)12-5-15/h3,8,13,15,21H,4-7,9-12,14H2,1-2H3,(H,22,23)
InChIKeyCJUDXBDYTPTRSZ-UHFFFAOYSA-N
MW374.55 g/mol
LogP3.79
Rot. Bonds5

About 4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine

4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 153397459) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID153397459
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Name4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESCSN1CCC(c2c[nH]c3nccc(OCC4(C)CCNCC4)c23)CC1
InChIInChI=1S/C20H30N4OS/c1-20(6-9-21-10-7-20)14-25-17-3-8-22-19-18(17)16(13-23-19)15-4-11-24(26-2)12-5-15/h3,8,13,15,21H,4-7,9-12,14H2,1-2H3,(H,22,23)
InChIKeyCJUDXBDYTPTRSZ-UHFFFAOYSA-N
XLogP3.79
TPSA53.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 153397459) is 4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine is CSN1CCC(c2c[nH]c3nccc(OCC4(C)CCNCC4)c23)CC1.
What is the InChIKey of 4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is CJUDXBDYTPTRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-20(6-9-21-10-7-20)14-25-17-3-8-22-19-18(17)16(13-23-19)15-4-11-24(26-2)12-5-15/h3,8,13,15,21H,4-7,9-12,14H2,1-2H3,(H,22,23).
What are the key properties of 4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine?
4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 374.55 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperidin-4-yl)methoxy]-3-(1-methylsulfanylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 153397459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).