6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine

C28H30N4 — CID 142889942

IUPAC6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine
SMILESCc1ccc(-c2ccc(C#Cc3ccc4c(c3)CCC(CN3CCCC3)N4N)nc2)cc1
InChIInChI=1S/C28H30N4/c1-21-4-8-23(9-5-21)25-10-13-26(30-19-25)12-6-22-7-15-28-24(18-22)11-14-27(32(28)29)20-31-16-2-3-17-31/h4-5,7-10,13,15,18-19,27H,2-3,11,14,16-17,20,29H2,1H3
InChIKeyIBOFYFVPTCFPFC-UHFFFAOYSA-N
MW422.58 g/mol
LogP4.55
Rot. Bonds3

About 6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine

6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine (PubChem CID 142889942) has the molecular formula C28H30N4 and a molecular weight of 422.58 g/mol. Its IUPAC name is 6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine.

Molecular Properties

Compound Name6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine
PubChem CID142889942
Molecular FormulaC28H30N4
Molecular Weight422.58 g/mol
Exact Mass422.25
IUPAC Name6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine
SMILESCc1ccc(-c2ccc(C#Cc3ccc4c(c3)CCC(CN3CCCC3)N4N)nc2)cc1
InChIInChI=1S/C28H30N4/c1-21-4-8-23(9-5-21)25-10-13-26(30-19-25)12-6-22-7-15-28-24(18-22)11-14-27(32(28)29)20-31-16-2-3-17-31/h4-5,7-10,13,15,18-19,27H,2-3,11,14,16-17,20,29H2,1H3
InChIKeyIBOFYFVPTCFPFC-UHFFFAOYSA-N
XLogP4.55
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine?
The IUPAC name of 6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine (CID 142889942) is 6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine.
What is the SMILES notation for 6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine?
The canonical SMILES for 6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine is Cc1ccc(-c2ccc(C#Cc3ccc4c(c3)CCC(CN3CCCC3)N4N)nc2)cc1.
What is the InChIKey of 6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine?
The InChIKey is IBOFYFVPTCFPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4/c1-21-4-8-23(9-5-21)25-10-13-26(30-19-25)12-6-22-7-15-28-24(18-22)11-14-27(32(28)29)20-31-16-2-3-17-31/h4-5,7-10,13,15,18-19,27H,2-3,11,14,16-17,20,29H2,1H3.
What are the key properties of 6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine?
6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine has a molecular weight of 422.58 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-quinolin-1-amine is sourced from PubChem (CID 142889942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).