N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine

C26H28N4O2S — CID 18404193

IUPACN-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine
SMILESCc1c(OCCOCCSCc2cccnc2)ccnc1CNc1cnc2ccccc2c1
InChIInChI=1S/C26H28N4O2S/c1-20-25(18-29-23-15-22-6-2-3-7-24(22)30-17-23)28-10-8-26(20)32-12-11-31-13-14-33-19-21-5-4-9-27-16-21/h2-10,15-17,29H,11-14,18-19H2,1H3
InChIKeyUVVQHGQWNRMDOM-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.27
Rot. Bonds12

About N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine

N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine (PubChem CID 18404193) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine.

Molecular Properties

Compound NameN-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine
PubChem CID18404193
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC NameN-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine
SMILESCc1c(OCCOCCSCc2cccnc2)ccnc1CNc1cnc2ccccc2c1
InChIInChI=1S/C26H28N4O2S/c1-20-25(18-29-23-15-22-6-2-3-7-24(22)30-17-23)28-10-8-26(20)32-12-11-31-13-14-33-19-21-5-4-9-27-16-21/h2-10,15-17,29H,11-14,18-19H2,1H3
InChIKeyUVVQHGQWNRMDOM-UHFFFAOYSA-N
XLogP5.27
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine?
The IUPAC name of N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine (CID 18404193) is N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine.
What is the SMILES notation for N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine?
The canonical SMILES for N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine is Cc1c(OCCOCCSCc2cccnc2)ccnc1CNc1cnc2ccccc2c1.
What is the InChIKey of N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine?
The InChIKey is UVVQHGQWNRMDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-20-25(18-29-23-15-22-6-2-3-7-24(22)30-17-23)28-10-8-26(20)32-12-11-31-13-14-33-19-21-5-4-9-27-16-21/h2-10,15-17,29H,11-14,18-19H2,1H3.
What are the key properties of N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine?
N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine has a molecular weight of 460.60 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-[2-[2-(pyridin-3-ylmethylsulfanyl)ethoxy]ethoxy]-2-pyridinyl]methyl]quinolin-3-amine is sourced from PubChem (CID 18404193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).