N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine

C29H34N6S — CID 18404210

IUPACN-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine
SMILESCc1c(SCCCN2CCN(Cc3ccncc3)CC2)ccnc1CNc1cnc2ccccc2c1
InChIInChI=1S/C29H34N6S/c1-23-28(21-32-26-19-25-5-2-3-6-27(25)33-20-26)31-12-9-29(23)36-18-4-13-34-14-16-35(17-15-34)22-24-7-10-30-11-8-24/h2-3,5-12,19-20,32H,4,13-18,21-22H2,1H3
InChIKeyASDPEEKXEINJRJ-UHFFFAOYSA-N
MW498.70 g/mol
LogP5.25
Rot. Bonds10

About N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine

N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine (PubChem CID 18404210) has the molecular formula C29H34N6S and a molecular weight of 498.70 g/mol. Its IUPAC name is N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine.

Molecular Properties

Compound NameN-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine
PubChem CID18404210
Molecular FormulaC29H34N6S
Molecular Weight498.70 g/mol
Exact Mass498.26
IUPAC NameN-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine
SMILESCc1c(SCCCN2CCN(Cc3ccncc3)CC2)ccnc1CNc1cnc2ccccc2c1
InChIInChI=1S/C29H34N6S/c1-23-28(21-32-26-19-25-5-2-3-6-27(25)33-20-26)31-12-9-29(23)36-18-4-13-34-14-16-35(17-15-34)22-24-7-10-30-11-8-24/h2-3,5-12,19-20,32H,4,13-18,21-22H2,1H3
InChIKeyASDPEEKXEINJRJ-UHFFFAOYSA-N
XLogP5.25
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 55.25
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-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine?
The IUPAC name of N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine (CID 18404210) is N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine.
What is the SMILES notation for N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine?
The canonical SMILES for N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine is Cc1c(SCCCN2CCN(Cc3ccncc3)CC2)ccnc1CNc1cnc2ccccc2c1.
What is the InChIKey of N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine?
The InChIKey is ASDPEEKXEINJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6S/c1-23-28(21-32-26-19-25-5-2-3-6-27(25)33-20-26)31-12-9-29(23)36-18-4-13-34-14-16-35(17-15-34)22-24-7-10-30-11-8-24/h2-3,5-12,19-20,32H,4,13-18,21-22H2,1H3.
What are the key properties of N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine?
N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine has a molecular weight of 498.70 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-[3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propylsulfanyl]-2-pyridinyl]methyl]quinolin-3-amine is sourced from PubChem (CID 18404210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).