2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline

C20H25N3 — CID 89357718

IUPAC2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline
SMILESC=C1CCN([C@@H]2CCCN(c3ccc4ccccc4n3)CC2)C1
InChIInChI=1S/C20H25N3/c1-16-10-13-23(15-16)18-6-4-12-22(14-11-18)20-9-8-17-5-2-3-7-19(17)21-20/h2-3,5,7-9,18H,1,4,6,10-15H2/t18-/m1/s1
InChIKeyTVNBTSZDUGSXDH-GOSISDBHSA-N
MW307.44 g/mol
LogP3.86
Rot. Bonds2

About 2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline

2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline (PubChem CID 89357718) has the molecular formula C20H25N3 and a molecular weight of 307.44 g/mol. Its IUPAC name is 2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline.

Molecular Properties

Compound Name2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline
PubChem CID89357718
Molecular FormulaC20H25N3
Molecular Weight307.44 g/mol
Exact Mass307.20
IUPAC Name2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline
SMILESC=C1CCN([C@@H]2CCCN(c3ccc4ccccc4n3)CC2)C1
InChIInChI=1S/C20H25N3/c1-16-10-13-23(15-16)18-6-4-12-22(14-11-18)20-9-8-17-5-2-3-7-19(17)21-20/h2-3,5,7-9,18H,1,4,6,10-15H2/t18-/m1/s1
InChIKeyTVNBTSZDUGSXDH-GOSISDBHSA-N
XLogP3.86
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-pyrrolidin-1-ylazepan-1-yl)quinoline
CID 71192818
2-(4-cyclopentyl-1,4-diazepan-1-yl)quinoline
CID 70742061
2-[3-(azepan-1-yl)piperidin-1-yl]quinoline
CID 133454492
2-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]quinoline
CID 133396296
pyrrolidin-1-yl-[1-(1-quinolin-2-ylpiperidin-4-yl)piperidin-3-yl]methanone
CID 56868951
2-[4-(2-ethylbenzimidazol-1-yl)piperidin-1-yl]quinoline
CID 133445520
2-[4-(2-fluorophenyl)piperidin-1-yl]quinoline
CID 174513092
N-(cyclopropylmethyl)-1-quinolin-2-ylpiperidin-4-amine
CID 115307554
2-(4-cyclopropylsulfonylpiperazin-1-yl)quinoline
CID 108782981
cyclobutyl-(4-quinolin-2-ylpiperazin-1-yl)methanone
CID 171691592
2-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline
CID 7033665
N-(1-quinolin-2-ylpiperidin-4-yl)cyclohexanecarboxamide
CID 133276967

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline?
The IUPAC name of 2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline (CID 89357718) is 2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline.
What is the SMILES notation for 2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline?
The canonical SMILES for 2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline is C=C1CCN([C@@H]2CCCN(c3ccc4ccccc4n3)CC2)C1.
What is the InChIKey of 2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline?
The InChIKey is TVNBTSZDUGSXDH-GOSISDBHSA-N. The full InChI is InChI=1S/C20H25N3/c1-16-10-13-23(15-16)18-6-4-12-22(14-11-18)20-9-8-17-5-2-3-7-19(17)21-20/h2-3,5,7-9,18H,1,4,6,10-15H2/t18-/m1/s1.
What are the key properties of 2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline?
2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline has a molecular weight of 307.44 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-(3-methylidenepyrrolidin-1-yl)azepan-1-yl]quinoline is sourced from PubChem (CID 89357718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).